132. "Comparison of Local-Exchange Approximations for Intermediate-Energy Electron-Molecule Differential Cross Sections," K. Onda and D. G. Truhlar, Journal of Chemical Physics **72**, 1415-1417 (1980).

133. "Generalized Transition State Theory Calculations for the Reactions D + H_{2} and H + D_{2} using an Accurate Potential Energy Surface: Explanation of the Kinetic Isotope Effect," B. C. Garrett and D. G. Truhlar, Journal of Chemical Physics **72**, 3460-3471 (1980).

134. "State-to-State Cross Sections for Elastic and Inelastic Electron Scattering by N_{2} at 20-35 eV, Including Resonant Enhancement of Vibrational Excitation," K. Onda and D. G. Truhlar, Journal of Chemical Physics **72**, 5249-5262 (1980).

135. "Improved Canonical Variational Theory for Chemical Reaction Rates. Classical Mechanical Theory and Applications to Collinear Reactions," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry **84**, 805-812 (1980).

136. "Matrix Effective Potential for Electronic Response in Electron Scattering with Application to He at 30-400 eV Impact Energy," D. G. Truhlar and K. Onda, Physics Letters **76A**, 119-120 (1980).

137. "Comparison of Local Exchange Potentials for Electron-N_{2} Scattering," J. R. Rumble, Jr. and D. G. Truhlar, Journal of Chemical Physics **72**, 5223-5227 (1980).

138. "New Approaches to the Quantum Mechanical Treatment of Charge Polarization in Intermediate-Energy Electron Scattering," K. Onda and D. G. Truhlar, Physical Review A **22**, 86-100 (1980).

139. "Comparison of Convergence for the Schwinger, Optimized Anomaly-Free, and Optimized Minimum-Norm Variational Methods for Potential Scattering," D. Thirumalai and D. G. Truhlar, Chemical Physics Letters **70**, 330-335 (1980). Erratum: **77**, 432 (1981).

140. "Improved Treatment of Threshold Contributions in Variational Transition State Theory," B. C. Garrett, D. G. Truhlar, R. S. Grev, and A. W. Magnuson, Journal of Physical Chemistry **84**, 1730-1748 (1980). Erratum: **87**, 4554 (1983).

141. "Application of Variational Transition State Theory and the Unified Statistical Model to H + Cl_{2}® HCl + Cl," B. C. Garrett, D. G. Truhlar, and R. S. Grev, Journal of Physical Chemistry **84**, 1749-1752 (1980).

142. "Comparison of Variational Transition State Theory and the Unified Statistical Model with Vibrationally Adiabatic Transmission Coefficients to Accurate Collinear Rate Constants for T + HD ® TH + D," B. C. Garrett, D. G. Truhlar, R. S. Grev, and R. B. Walker, Journal of Chemical Physics **73**, 235-240 (1980).

143. "Quantum Mechanical Study of Elastic Scattering and Rotational Excitation of CO by Electrons," K. Onda and D. G. Truhlar, Journal of Chemical Physics **73**, 2688-2695 (1980).

144. "New Version of Program for Calculating Differential and Integral Cross Sections for Quantum Mechanical Scattering Problems from Reactance and Transition Matrices," K. Onda, D. G. Truhlar, and M. A. Brandt, Computer Physics Communications **21**, 97-108 (1980).

145. "Variational Transition State Theory, Vibrationally Adiabatic Transmission Coefficients, and the Unified Statistical Model Tested Against Accurate Quantal Rate Constants for Collinear F + H_{2}, H + F_{2}, and Isotopic Analogs," B. C. Garrett, D. G. Truhlar, R. S. Grev, A. W. Magnuson, and J. N. L. Connor, Journal of Chemical Physics **73**, 1721-1728 (1980).

146. "Use of Vibrationally Adiabatic Basis Functions for Inelastic Atom-Molecule Scattering," N. M. Harvey and D. G. Truhlar, Chemical Physics Letters **74**, 252-256 (1980).

147. "SCF-CI Calculations for Vibrational Eigenvalues and Wavefunctions of Systems Exhibiting Fermi Resonance," T. C. Thompson and D. G. Truhlar, Chemical Physics Letters **75**, 87-90 (1980).

148. "Variational Transition State Theory and Vibrationally Adiabatic Transmission Coefficients for Kinetic Isotope Effects in the Cl-H-H Reaction System," B. C. Garrett, D. G. Truhlar, and A. W. Magnuson, Journal of Chemical Physics **74**, 1029-1043 (1981).

149. "Quasiclassical Trajectory Calculations and Quantal Wavepacket Calculations for Vibrational Energy Transfer at Energies above the Dissociation Threshold," J. C. Gray, G. A. Fraser, D. G. Truhlar, and K. C. Kulander, Journal of Chemical Physics **73**, 5726-5733 (1980).

150. "Excitation of the Asymmetric Stretch Mode of CO_{2} by Electron Impact," D. Thirumalai, K. Onda, and D. G. Truhlar, Journal of Physics B** 13**, L619-L622 (1980).

151. "Numerical Evaluation of Matrix Elements over Eigenfunctions of One-Dimensional Vibrational Problems," D. G. Truhlar and K. Onda, Physical Review A **23**, 973-974 (1981).

152. "Variational Transition-State Theory," D. G. Truhlar and B. C. Garrett, Accounts of Chemical Research **13**, 440-448 (1980).

- DOI: http://dx.doi.org/10.1021/ar50156a002
- Article file: Available as PDF file

153. "Elastic Scattering and Rotational Excitation of a Polyatomic Molecule by Electron Impact: Acetylene," D. Thirumalai, K. Onda, and D. G. Truhlar, Journal of Chemical Physics **74**, 526-534 (1981).

154. "*Ab Initio* Treatment of Electronically Inelastic K + H Collisions Using a Direct Integration Method for the Solution of the Coupled-Channel Scattering Equations in Electronically Adiabatic Representations," B. C. Garrett, M. J. Redmon, D. G. Truhlar, and C. F. Melius, Journal of Chemical Physics **74**, 412-424 (1981).

155. "Vibrational Energy Transfer and an Improved Information-Theoretic Moment Method: Comparison of the Accuracy of Several Methods for Determining State-to-State Transition Probabilities from Quasiclassical Trajectories," D. G. Truhlar, B. P. Reid, D. E. Zurawski, and J. C. Gray, Journal of Physical Chemistry **85**, 786-791 (1981).

156. "Parabolic Tunneling Calculations," R. T. Skodje and D. G. Truhlar, Journal of Physical Chemistry **85**, 624-628 (1981).

157. "Dynamical Calculation of the Temperature Dependence of the Activation Energy for a Chemical Reaction from 444 K to 2400 K," N. C. Blais, D. G. Truhlar, and B. C. Garrett, Journal of Physical Chemistry **85**, 1094-1096 (1981).

158. "Monte Carlo Trajectory Calculations of the Energy of Activation for Collision-Induced Dissociation of H_{2} by Ar as Functions of Rotational Energy," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics **74**, 6709-6712 (1981).

159. "Classical Generalized Transition State Theory. Application to a Collinear Reaction with Two Saddle Points," B. C. Garrett, D. G. Truhlar, and R. S. Grev, Journal of Physical Chemistry **85**, 1569-1572 (1981).

160. "Reaction Probabilities, Resonances, and Thermal Rate Constants for the Collinear Reactions H + FH and D + FD on a Low-Barrier Surface: Close Coupling and Tunneling Calculations, Variational Transition State Theory, and the Unified Statistical Model," B. C. Garrett, D. G. Truhlar, R. S. Grev, G. C. Schatz, and R. B. Walker, Journal of Physical Chemistry **85**, 3806-3817 (1981).

161. "Electron Scattering by CO_{2}: Elastic Scattering, Rotational Excitation, and Excitation of the Asymmetric Stretch at 10 eV Impact Energy," D. Thirumalai, K. Onda, and D. G. Truhlar, Journal of Chemical Physics **74**, 6792-6805 (1981).

162. "Calculation of Vibrational Excitation of N_{2} by Electron Impact at 5-50 eV using Extended-Basis-Set Hartree-Fock Wavefunctions," J. R. Rumble, Jr., D. G. Truhlar, and M. A. Morrison, Journal of Physics B** 14**, L301-L305 (1981).

163. "Dispersion-Equation Approach to Obtaining Complex Optical Potentials for Electron Scattering," S. M. Valone, D. Thirumalai, and D. G. Truhlar, International Journal of Quantum Chemistry, Symposium **15**, 341-353 (1981).

164. "Tests of Approximation Schemes for Vibrational Energy Levels and Partition Functions for Triatomics: H_{2}O and SO_{2}," A. D. Isaacson, D. G. Truhlar, K. Scanlon, and J. Overend, Journal of Chemical Physics **75**, 3017-3024 (1981).

165. "New Semiempirical Method of Modelling Potential Energy Surfaces for Generalized TST and Application to Kinetic Isotope Effects in the Cl-H-H System," B. C. Garrett, D. G. Truhlar, and A. W. Magnuson, Journal of Chemical Physics **76**, 2321-2331 (1982).

166. "Improved Calculation of the Cross Section for Excitation of the Asymmetric Stretch of CO_{2} by Electron Impact," D. Thirumalai and D. G. Truhlar, Journal of Chemical Physics **75**, 5207-5209 (1981).

167. "The Accuracy of the Pitzer-Gwinn Method for Partition Functions of Anharmonic Vibrational Modes," A. D. Isaacson and D. G. Truhlar, Journal of Chemical Physics **75**, 4090-4094 (1981).

168. "A General Small-Curvature Approximation for Transition-State-Theory Transmission Coefficients," R. T. Skodje, D. G. Truhlar, and B. C. Garrett, Journal of Physical Chemistry **85**, 3019-3023 (1981).

169. "Semiclassical Vibrationally Adiabatic Model for Resonances in Reactive Collisions," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry **86**, 1136-1141 (1982). (Joseph O. Hirschfelder Commenorative Issue) Erratum: **87**, 4554 (1983).

170. “Incorporation of Quantum Effects in Generalized Transition State Theory,” D. G. Truhlar, A. D. Isaacson, R. T. Skodje, and B. C. Garrett, Journal of Physical Chemistry **86**, 2252-2261 (1982), **87**, 4554(E) (1983). (Proc. 1981 Am. Conf. Theor. Chem.)

171. "Quenching of the Resonance State of Potassium by Muonium," B. C. Garrett, D. G. Truhlar, and C. F. Melius, Physical Review A** 24**, 2853-2856 (1981).

172. "Monte Carlo Trajectory Calculation of State-to-State Cross Sections for Vibrational-Rotational-Translational Energy Transfer in Ar-H_{2} Collisions," N. C. Blais and D. G. Truhlar, Journal of Physical Chemistry **86**, 638-647 (1982). (Simon H. Bauer Commemorative Issue)

173. "Polyatomic Canonical Variational Theory for Chemical Reaction Rates. Separable-Mode Formalism with Application to OH + H_{2} ® H_{2}O + H," A. D. Isaacson and D. G. Truhlar, Journal of Chemical Physics **76**, 1380-1391 (1982).

174. "Full-Response Pseudochannels: A New Method for Converging Coupled-Channels Scattering Calculations. Theory and Examples," D. Thirumalai and D. G. Truhlar, Journal of Chemical Physics **76**, 385-389 (1982).

175. "Kinetic Isotope Effects in the Mu + H_{2}and Mu + D_{2} Reactions: Accurate Quantum Calculations for the Collinear Reactions and Variational Transition State Theory Predictions for One and Three Dimensions," D. K. Bondi, D. C. Clary, J. N. L. Connor, B. C. Garrett, and D. G. Truhlar, Journal of Chemical Physics **76**, 4986-4995 (1982).

176. "Temperature Dependence of the Activation Energy: D + H_{2}," N. C. Blais, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **76**, 2768-2770 (1982).

177. "Canonical Unified Statistical Model. Classical Mechanical Theory and Applications to Collinear Reactions," B. C. Garrett and D. G. Truhlar, Journal of Chemical Physics **76**, 1853-1858 (1982).

178. "Stabilization Calculations of Resonance Energies for Chemical Reactions," T. C. Thompson and D. G. Truhlar, Journal of Chemical Physics **76**, 1790-1794 (1982). Erratum: **77**, 3777-3778 (1982).

179. "Quasiclassical Trajectory Calculation of the State-Specified Differential Cross Sections and Opacity Functions for F + H_{2} ® HF(v') + H," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics **76**, 4490-4492 (1982).

180. "The Quenching of Na (3^{2}P) by H_{2}: Interactions and Dynamics," D. G. Truhlar, J. W. Duff, N. C. Blais, J. C. Tully, and B. C. Garrett, Journal of Chemical Physics **77**, 764-776 (1982).

181. "Localized Second-Order Optical Potential for Electron Scattering in Terms of Imaginary-Frequency Susceptibilities," S. M. Valone, D. G. Truhlar, and D. Thirumalai, Physical Review A **25**, 3003-3014 (1982).

182. "Wigner-Distribution Trajectory Method for Collision-Induced Dissociation," J. C. Gray and D. G. Truhlar, Journal of Chemical Physics **76**, 5350-5355 (1982).

183. "Rapid Convergence of V-V Energy Transfer Calculated Using Adiabatic Basis Functions and an Accurate Two-State Model for Low-Energy Resonant V-V Energy Transfer," D. Thirumalai and D. G. Truhlar, Journal of Chemical Physics **76**, 5287-5294 (1982).

184. "Application of the Matrix-Effective-Potential Formalism to Electron-Neon Scattering at 150-700 eV Impact Energy and Comparison to Optical Potential Calculations," D. Thirumalai and D. G. Truhlar, Physical Review A** 25**, 3058-3071 (1982).

185. "Energy-Dependent Polarization Potential, Dispersion-Relation Absorption Potential, and Matrix Effective Potential for Electron-Neon Scattering at 10-100 eV," D. Thirumalai and D. G. Truhlar, Physical Review A** 26**, 793-807 (1982). Erratum: **28**, 3140-3142 (1983).

186. "Polarization and Absorption Effects in Electron-Helium Scattering at 30-400 eV," D. Thirumalai, D. G. Truhlar, M. A. Brandt, R. A. Eades, and D. A. Dixon, Physical Review A** 25**, 2946-2958 (1982).

187. "*Ab Initio* Adiabatic Polarization Potentials for Be and Mg," R. A. Eades, D. A. Dixon, and D. G. Truhlar, Journal of Physics B** 15**, 3365-3375 (1982).

188. "Tests of the Semiclassical Polarization Approximation for Electron Scattering by Helium and Neon," D. Thirumalai and D. G. Truhlar, Physical Review A **27**, 158-166 (1983).

189. "High-Energy Collision-Induced Dissociation of H_{2} by H," N. C. Blais and D. G. Truhlar, Astrophysical Journal **258**, L79-L81 (1982).

190. "Conditions for the Definition of a Strictly Diabatic Electronic Basis for Molecular Systems," C. A. Mead and D. G. Truhlar, Journal of Chemical Physics **77**, 6090-6098 (1982).

191. "Optimization of Vibrational Coordinates, with an Application to the Water Molecule," T. C. Thompson and D. G. Truhlar, Journal of Chemical Physics **77**, 3031-3035 (1982).

192. "Statistical-Diabatic Model for State-Selected Reaction Rates. Theory and Application of Vibrational-Mode Correlation Analysis to OH(nOH) + H_{2}(nHH) ® H_{2}O + H," D. G. Truhlar and A. D. Isaacson, Journal of Chemical Physics **77**, 3516-3522 (1982).

193. "Semiclassical Self-Consistent-Field Method for Reactive Resonances," B. C. Garrett and D. G. Truhlar, Chemical Physics Letters **92**, 64-70 (1982).

194. "Electron Scattering by Methane. Elastic Scattering and Rotational Excitation Cross Sections Calculated with *Ab Initio* Interaction Potentials," N. Abusalbi, R. A. Eades, T. Nam, D. Thirumalai, D. A. Dixon, D. G. Truhlar, and M. Dupuis, Journal of Chemical Physics **78**, 1213-1227 (1983).

195. "Vibrationally Adiabatic Models for Reactive Tunneling," R. T. Skodje, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **77**, 5955-5976 (1982).

196. "Test of the Linear Sum Rule for Vibrational Energy Transfer by Trajectory Calculations," D. G. Truhlar and N. C. Blais, Journal of Chemical Physics **77**, 2430-2431 (1982).

197. "New Method for Estimating Widths of Scattering Resonances from Real Stabilization Graphs," T. C. Thompson and D. G. Truhlar, Chemical Physics Letters **92**, 71-75 (1982).

198. "Third Body Efficiencies for Collision-Induced Dissociation of Diatomics. Rate Coefficients for H + H_{2}® 3H," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics **78**, 2388-2393 (1983).

199. "Effective Exchange Potentials for Electronically Inelastic Scattering," D. W. Schwenke, G. Staszewska, and D. G. Truhlar, Journal of Chemical Physics **78**, 275-279 (1983).

200. "Improved Parametrization of Diatomics-in-Molecules Potential Energy Surface for Na(3p ^{2}P) + H_{2} ® Na(3s ^{2}S) + H_{2}," N. C. Blais, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **78**, 2956-2961 (1983).

201. "Comparison of Variational Transition State Theory and Quantum Sudden Calculation of Three-Dimensional Rate Coefficients for the Reactions D(H) + BrH ® DBr(HBr) + H," D. C. Clary, B. C. Garrett, and D. G. Truhlar, Journal of Chemical Physics **78**, 777-782 (1983).

202. "Quasiclassical Trajectory (and Variational Transition State Theory) Study of the Rates and Temperature-Dependent Activation Energies of the Reactions Mu + H_{2} (Completely Thermal) and H, D, and Mu + H_{2}(v=0,j=2)," N. C. Blais, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **78**, 2363-2367 (1983).

203. "Rotational Energy Transfer in Collisions of Internally Excited Molecules. Effect of Initial Conditions and Potential Energy Surface," D. L. Thompson, N. C. Blais, and D. G. Truhlar, Journal of Chemical Physics **78**, 1335-1338 (1983).

204. "Reaction-Path Interpolation Models for Variational Transition-State Theory," D. G. Truhlar, N. J. Kilpatrick, and B. C. Garrett, Journal of Chemical Physics **78**, 2438-2442 (1983).

205. "Tests of the Quasiclassical Trajectory Cross-Correlation Moment Method Against Accurate Quantum Dynamics for V-V Energy Transfer in HF-HF Collisions," D. W. Schwenke, D. Thirumalai, D. G. Truhlar, and M. E. Coltrin, Journal of Chemical Physics **78**, 3078-3083 (1983).

206. "Algorithm for Locating Narrow Resonances in Coupled Channel Quantal Scattering Calculations," D. G. Truhlar and D. W. Schwenke, Chemical Physics Letters **95**, 83-86 (1983).

207. "Variational Transition State Theory and Tunneling for a Heavy-Light-Heavy Reaction using an *Ab Initio* Potential Energy Surface. ^{37}Cl + H(D)^{35}Cl ® H(D)^{37}Cl + ^{35}Cl," B. C. Garrett, D. G. Truhlar, A. F. Wagner, and T. H. Dunning, Jr., Journal of Chemical Physics **78**, 4400-4413 (1983).

208. "Test of Variational Transition State Theory with a Large-Curvature Tunneling Approximation Against Accurate Quantal Reaction Probabilities and Rate Coefficients for Three Collinear Reactions with Large Reaction-Path Curvature: Cl + HCl, Cl + DCl, and Cl + MuCl," D. K. Bondi, J. N. L. Connor, B. C. Garrett, and D. G. Truhlar, Journal of Chemical Physics **78**, 5981-5989 (1983).

209. "Accurate Calculations of the Rate Constants and Kinetic Isotope Effects for Tritium-Substituted Analogs of the H + H^{2} Reaction," D. G. Truhlar, R. S. Grev, and B. C. Garrett, Journal of Physical Chemistry **87**, 3415-3419 (1983).

210. "Nonequilibrium Effects in Chemical Kinetics. Straight-Line Paths for Homonuclear Diatomic Dissociation-Recombination," C. Lim and D. G. Truhlar, Journal of Physical Chemistry **87**, 2683-2699 (1983).

211. "Nonempirical Model for the Imaginary Part of the Optical Potential for Electron Scattering," G. Staszewska, D. W. Schwenke, D. Thirumalai, and D. G. Truhlar, Journal of Physics B **16**, L281-L287 (1983).

212. "Optical Model for Electron Scattering by Ar at 30-3000 eV: Test of the Adiabatic Model for Charge Polarization and a Quasi-Free Scattering Model for Inelastic Effects," G. Staszewska, D. W. Schwenke, and D. G. Truhlar, International Journal of Quantum Chemistry, Symposium **17**, 163-176 (1983).

213. "Recent Progress in Atomic and Molecular Collisions and the Interface with Electronic Structure Theory," D. G. Truhlar, International Journal of Quantum Chemistry, Symposium **17**, 77-87 (1983).

214. "Dispersion-Equation Approach to Obtaining Polarization Potentials for Quantum Mechanical Electron Scattering Calculations," G. Staszewska, D. W. Schwenke, and D. G. Truhlar, Physical Review A **28**, 169-175 (1983).

215. "Quasifree-Scattering Model for the Imaginary Part of the Optical Potential for Electron Scattering," G. Staszewska, D. W. Schwenke, D. Thirumalai, and D. G. Truhlar, Physical Review A **28**, 2740-2751 (1983).

216. "State-to-State Differential and Integral Cross Sections for Vibrational Rotational Excitation and Elastic Scattering of Electrons by N2 at 5-50 eV: Calculations using Extended-Basis-Set Hartree-Fock Wavefunctions," J. R. Rumble, Jr., D. G. Truhlar, and M. A. Morrison, Journal of Chemical Physics **79**, 1846-1858 (1983).

217. "Trajectory-Surface-Hopping Study of Na(3p ^{2}P) + H_{2} ® Na(3 ^{2}S) + H_{2}(v', j', *q*)," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics **79**, 1334-1342 (1983).

218. "An Approximate Potential Energy Surface for He-I_{2} Collisions," D. W. Schwenke and D. G. Truhlar, Chemical Physics Letters **98**, 217-220 (1983).

219. "The Current Status of Transition State Theory," D. G. Truhlar, W. L. Hase, and J. T. Hynes, Journal of Physical Chemistry **87**, 2664-2682, 5523(E) (1983). (Henry Erying Dedicatory Issue)

220. "The Existence of Straight-Line Paths, Invariant Vectors, and Invariant Tensors Characterizing Nonequilibrium State Distributions During Chemical Reactions," C. Lim and D. G. Truhlar, Journal of Chemical Physics **79**, 3296-3306 (1983).

221. "Reaction-Path Hamiltonian Model of Partial Widths for Vibrationally Elastic and Inelastic Decay of Adiabatically Trapped Reactive Resonances," R. T. Skodje, D. W. Schwenke, D. G. Truhlar, and B. C. Garrett, Journal of Physical Chemistry **88**, 628-636 (1984). (Bryce Crawford, Jr. Commemorative Issue)

222. "Probability Densities for Quantum Mechanical Collision Resonances in Reactive Scattering," T. C. Thompson and D. G. Truhlar, Chemical Physics Letters **101**, 235-241 (1983).

223. "Accurate, Smooth, Local, Energy-Dependent Optical Potentials for Electron Scattering," D. W. Schwenke, D. Thirumalai, and D. G. Truhlar, Physical Review A **28**, 3258-3267 (1983).

224. "Small-Curvature Adiabatic Approximation for Reaction-Path Reduced-Dimensionality Effective Hamiltonian," R. T. Skodje and D. G. Truhlar, Journal of Chemical Physics **79**, 4882-4888 (1983).

225. "Variational Transition State Theory Calculations for an Atom-Radical Reaction with No Saddle Point: O + OH," S. N. Rai and D. G. Truhlar, Journal of Chemical Physics **79**, 6046-6059 (1983).

226. "A Least-Action Variational Method for Calculating Multi-dimensional Tunneling Probabilities for Chemical Reactions," B. C. Garrett and D. G. Truhlar, Journal of Chemical Physics **79**, 4931-4938 (1983).

227. "Stabilization Calculations and Probability Densities for the Well Studied Collisional Resonances in Collinear F + H_{2}, F + HD, and F + D_{2}," T. C. Thompson and D. G. Truhlar, Journal of Physical Chemistry **88**, 210-214 (1984).

228. "Two New Potential Energy Surfaces for the F + H_{2} Reaction," D. G. Truhlar, B. C. Garrett, and N. C. Blais, Journal of Chemical Physics **80**, 232-240 (1984).

229. "Dependence of Reaction Attributes, Including Differential Cross Sections and Resonance Features, on Changes in the Potential Energy Surface for the F + D_{2} Reaction," R. B. Walker, N. C. Blais, and D. G. Truhlar, Journal of Chemical Physics **80**, 246-254 (1984).

230. "Calculated Product-State Distributions for the Reaction H + D_{2} ® HD + D at Relative Translational Energies 0.55 and 1.30 eV," N. C. Blais and D. G. Truhlar, Chemical Physics Letters **102**, 120-125 (1983).

231. "Vibrational Partition Functions Calculated from Limited Information," A. D. Isaacson and D. G. Truhlar, Journal of Chemical Physics **80**, 2888-2896 (1984).

232. "Study of Mixture Effects in the Nonequilibrium Kinetics of Homonuclear Diatomic Dissociation and Recombination," C. Lim and D. G. Truhlar, Journal of Physical Chemistry **88**, 778-792 (1984).

233. "Localized Gaussian Wavepacket Methods for Inelastic Collisions Involving Anharmonic Oscillators," R. T. Skodje and D. G. Truhlar, Journal of Chemical Physics **80**, 3123-3136 (1984).

234. "Nearly Encounter-Controlled Reactions: The Equivalence of the Steady-State and Diffusional Viewpoints," D. G. Truhlar, Journal of Chemical Education **62**, 104-106 (1985).

235. "Calculation of Partial Widths and Isotope Effects for Reactive Resonances by a Reaction-Path Hamiltonian Model: Test Against Accurate Quantal Results for a Twin-Saddlepoint System," R. T. Skodje, D. W. Schwenke, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **80**, 3569-3573 (1984).

236. "Rational Fraction Analytic Continuation Method for Complex Resonance Energies in Multi-dimensional Systems," D. Thirumalai, T. C. Thompson, and D. G. Truhlar, Journal of Chemical Physics **80**, 5864-5865 (1984).

237. "Investigation of the Shape of the Imaginary Part of the Optical Model Potential for Electron Scattering by Rare Gases," G. Staszewska, D. W. Schwenke, and D. G. Truhlar, Physical Review A **29**, 3078-3091 (1984).

238. "Complex Optical Potential Model for Electron-Molecule Scattering. Elastic Scattering and Rotational Excitation of H_{2} at 10-100 eV," G. Staszewska, D. W. Schwenke, and D. G. Truhlar, Journal of Chemical Physics **81**, 335-343 (1984).

239. "Effect of Electron Correlation in the Target Wavefunction on Electron-Molecule Scattering," J. R. Rumble, Jr., W. J. Stevens, and D. G. Truhlar, Journal of Physics B **17**, 3151-3157 (1984).

240. "WKB Approximation for the Reaction-Path Hamiltonian: Application to Variational Transition State Theory, Vibrationally Adiabatic Excited-State Barrier Heights, and Resonance Calculations," B. C. Garrett and D. G. Truhlar, Journal of Chemical Physics **81**, 309-317 (1984).

241. "Single-Root, Real-Basis-Function Method with Correct Branch-Point Structure for Complex Resonance Energies," A. D. Isaacson and D. G. Truhlar, Chemical Physics Letters **110**, 130-134 (1984).

242. "Test of Variational Transition State Theory against Accurate Quantal Results for a Reaction with Very Large Reaction-Path Curvature and a Low Barrier," D. G. Truhlar, B. C. Garrett, P. G. Hipes, and A. Kuppermann, Journal of Chemical Physics **81**, 3542-3545 (1984).

243. "An Optimized Quadrature Scheme for Matrix Elements over the Eigenfunctions of General Anharmonic Potentials," D. W. Schwenke and D. G. Truhlar, Computer Physics Communications **34**, 57-66 (1984).

244. "Quantum Mechanical Differential and Integral Cross Sections for State-to-State Vibrational Excitation of I_{2} by He," D. W. Schwenke and D. G. Truhlar, Journal of Chemical Physics **81**, 5586-5595 (1984).

245. "Characterization of Exit-Channel Barriers for Chemical Reactions Producing Specific Vibrational States," R. Steckler, D. G. Truhlar, B. C. Garrett, N. C. Blais, and R. B. Walker, Journal of Chemical Physics **81**, 5700-5708 (1984).

246. "On the Form of the Adiabatic and Diabatic Representations and the Validity of the Adiabatic Approximation for X_{3} Jahn-Teller Systems," T. C. Thompson, D. G. Truhlar, and C. A. Mead, Journal of Chemical Physics **82**, 2392-2407 (1985).

247. "Improved Canonical and Microcanonical Variational Transition State Theory Calculations for a Polyatomic System: OH + H_{2}® H_{2}O + H," A. D. Isaacson, M. T. Sund, S. N. Rai, and D. G. Truhlar, Journal of Chemical Physics **82**, 1338-1340 (1985).

248. "Dissociation Potential for Breaking a C-H Bond in Methane," F. B. Brown and D. G. Truhlar, Chemical Physics Letters **113**, 441-446 (1985).

249. "An Improved Potential Energy Surface for F + H_{2} ® HF + H and H + H'F ® HF + H'," F. B. Brown, R. Steckler, D. W. Schwenke, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **82**, 188-201 (1985).

250. "Variational Transition State Theory with Least-Action Tunneling Calculations for the Kinetic Isotope Effects in the Cl + H_{2} Reaction: Tests of Extended-LEPS, Information-Theoretic, and Diatomics-in-Molecules Potential Energy Surfaces," S. C. Tucker, D. G. Truhlar, B. C. Garrett, and A. D. Isaacson, Journal of Chemical Physics **82**, 4102-4119 (1985).

251. "Generalized Transition State Theory and Least-Action Tunneling Calculations for the Reaction Rates of H(D) + H_{2}(n=1) ® H_{2}(HD) + H," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry **89**, 2204-2208 (1985). (Proceedings of 1984 American Conference on Theoretical Chemistry)

252. "Systematic Study of Basis Set Superposition Errors in the Calculated Interaction Energy of Two HF Molecules," D. W. Schwenke and D. G. Truhlar, Journal of Chemical Physics **82**, 2418-2426 (1985). Errata: **84**, 4113 (1986); **86**, 3760 (1987).

253. "Internal-State Nonequilibrium Effects for a Fast, Second-Order Reaction," C. Lim and D. G. Truhlar, Journal of Physical Chemistry **89**, 5-7 (1985).

254. "Variational Transition States for Ion-Molecule Reactions," D. G. Truhlar, Journal of Chemical Physics **82**, 2166-2167 (1985).

255. "Effect of Bending Potential on Calculated Product-State Distributions for the Reaction H + D_{2} ® HD + D," N. C. Blais, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **82**, 2300-2304 (1985).

256. "The Collapsed Close Coupling Method: A Systematic Alternative to the Multichannel Optical Potential for Solutions of the Schroedinger Equation in a Truncated Subspace," G. Staszewska, D. W. Schwenke, and D. G. Truhlar, Physical Review A **31**, 1348-1353 (1985). Erratum: **31**, 4036 (1985).

257. "New Techniques for the Study of Nonequilibrium Effects in Non-First-Order Systems," C. Lim and D. G. Truhlar, Chemical Physics Letters **114**, 253-257 (1985).

258. "Variational Transition State Theory Calculations for the Reaction Rates of F with H_{2}, D_{2}, and HD and the Intermolecular and Intramolecular Kinetic Isotope Effects," R. Steckler, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **82**, 5499-5505 (1985).

259. "An *Ab Initio* Potential Energy Surface and Dynamics Calculations for Vibrational Excitation of I_{2} by He," F. B. Brown, D. W. Schwenke, and D. G. Truhlar, Theoretica Chimica Acta **68**, 23-44 (1985).

- DOI: http://doi.org/10.1007/BF00698749
- ShareIt link (view-only, free): https://rdcu.be/5fzD
- free read-only link: https://rdcu.be/5fzD

260. "Nuclear-Motion Corrections to Born-Oppenheimer Barrier Heights for Chemical Reactions," B. C. Garrett and D. G. Truhlar, Journal of Chemical Physics **82**, 4543-4547 (1985). Erratum: **84**, 7057 (1986).

261. "Consistent Analytic Representation of the Two Lowest Potential Energy Surfaces for Li_{3}, Na_{3}, and K_{3}," T. C. Thompson, G. Izmirlian, Jr., S. J. Lemon, D. G. Truhlar, and C. A. Mead, Journal of Chemical Physics **82**, 5597-5603 (1985).

262. "Test of Variational Transition State Theory and the Least-Action Approximation for Multidimensional Tunneling Probabilities Against Accurate Quantal Rate Constants for a Collinear Reaction Involving Tunneling in an Excited State," B. C. Garrett, N. Abusalbi, D. J. Kouri, and D. G. Truhlar, Journal of Chemical Physics **83**, 2252-2258 (1985).

263. "Large Tunneling Effects in the Migration of Chemisorbed Hydrogen on a Metal," J. G. Lauderdale and D. G. Truhlar, Journal of the American Chemical Society **107**, 4590-4591 (1985).

264. "A New Semiempirical Method of Correcting Large-Scale Configuration Interaction Calculations for Incomplete Dynamic Correlation of Electrons," F. B. Brown and D. G. Truhlar, Chemical Physics Letters **117**, 307-313 (1985).

265. "Effect of Transition-State Bond Angle on the Vibrational Energy Release in Chemical Reactions," N. C. Blais and D. G. Truhlar, Chemical Physics Letters **118**, 379-383 (1985).

266. "Product State Distributions for Inelastic and Reactive H + D_{2} Collisions as Functions of Collision Energy," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics **83**, 2201-2206 (1985).

267. "The Effect of Wigner Singularities on Low-Temperature Vibrational Relaxation Rates," D. W. Schwenke and D. G. Truhlar, Journal of Chemical Physics **83**, 3454-3461 (1985).

268. "A High-Barrier Potential Energy Surface for F + H_{2} ® HF + H," R. Steckler, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **83**, 2870-2877 (1985).

269. "Eigenmode Analysis of Vibrational and Rotational Energy Relaxation in Nonlinear Systems," K. Haug and D. G. Truhlar, Journal of Physical Chemistry **89**, 3198-3201 (1985).

270. "Semiclassical Reaction-Path Methods Applied to Calculate the Tunneling Splitting in NH3," F. B. Brown, S. C. Tucker, and D. G. Truhlar, Journal of Chemical Physics **83**, 4451-4455 (1985).

271. "A Multi-Property Empirical Potential Energy Surface for the Reaction H + Br_{2} ® HBr + Br," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics **83**, 5546-5558 (1985).

272. "Diffusion of Hydrogen, Deuterium, and Tritium on the (100) Plane of Copper: Reaction-Path Formulation, Variational Transition State Theory, and Tunneling Calculations," J. G. Lauderdale and D. G. Truhlar, Surface Science **164**, 558-588 (1985).

273. "Thermal and State-Selected Rate Constant Calculations for O(^{3}P) + H_{2}® OH + H and Isotopic Analogs," B. C. Garrett and D. G. Truhlar, International Journal of Quantum Chemistry **29**, 1463-1482 (1986). (Proceedings of the Fifth International Congress in Quantum Chemistry) A shorter version of this article is published in *American Chemical Society Division of Fuel Chemistry Preprints*, Vol. 31, No. 2, pages 73-81 (American Chemical Society, Washington, 1986).

274. "Pseudochannel Approach to Scattering Problems: The Calculation of Coupling Elements from Ground-State Expectation Values," G. Staszewska, D. W. Schwenke, and D. G. Truhlar, Physical Review A **33**, 1378-1381 (1986).

275. "An Improved Calculation of the Transition State for the F + H_{2} Reaction," R. Steckler, D. W. Schwenke, F. B. Brown, and D. G. Truhlar, Chemical Physics Letters **121**, 475-478 (1985).

276. "On the Multidimensional Surface Intersection Problem and Classical Trajectory Surface Hopping," C. A. Mead and D. G. Truhlar, Journal of Chemical Physics **84**, 1055-1056 (1986).

277. "The 1985 Conference on the Dynamics of Molecular Collisions," D. G. Truhlar and P. J. Dagdigian, Comments on Atomic and Molecular Physics **17**, 335-342 (1986).

278. "Stabilization Calculations of Resonance Energies for the Coplanar Reactions H + FH and H + H_{2}," J. G. Lauderdale and D. G. Truhlar, Journal of Chemical Physics **84**, 192-196 (1986).

279. "Embedded-Cluster Model for the Effect of Phonons on Hydrogen Surface Diffusion on Copper," J. G. Lauderdale and D. G. Truhlar, Journal of Chemical Physics **84**, 1843-1849 (1986).

280. "The Effect of Vibrational-Rotational Disequilibrium on the Rate Constant for an Atom-Transfer Reaction," C. Lim and D. G. Truhlar, Journal of Physical Chemistry **90**, 2616-2634 (1986).

281. "Test of Variational Transition State Theory and Multidimensional Semiclassical Transmission Coefficient Methods Against Accurate Quantal Rate Constants for H + H_{2}/HD, D + H_{2}, and O + H_{2}/D_{2}/HD, Including Intra- and Intermolecular Kinetic Isotope Effects," B. C. Garrett, D. G. Truhlar, and G. C. Schatz, Journal of the American Chemical Society **108**, 2876-2881 (1986).

282. "Converged Close Coupling Calculations for V-V Energy Transfer: 2 HF(v=1) ® HF(v=2) + HF(v=0)," D. W. Schwenke and D. G. Truhlar, Theoretica Chimica Acta **69**, 175-178 (1986).

283. "Accuracy of the Energy-Corrected Sudden Scaling Procedure for Rotational Excitation of CO by Collisions with Ar," S. Green, D. L. Cochrane, and D. G. Truhlar, Journal of Chemical Physics **84**, 3865-3869 (1986).

284. "*Ab Initio* Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen-Atom Transfer Reactions," B. C. Garrett, D. G. Truhlar, J. M. Bowman, A. F. Wagner, D. Robie, S. Arepalli, N. Presser, and R. J. Gordon, Journal of the American Chemical Society **108**, 3515-3516 (1986).

285. "Tests of the Extension of Variational Transition State Theory to Calculate Reaction Rates for Molecules in Selected Excited Vibrational States," R. Steckler, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **84**, 6712-6718 (1986).

286. "Strategies and Performance Norms for Efficient Utilization of Vector Pipeline Computers as Illustrated by the Classical Mechanical Simulation of Rotationally Inelastic Collisions," D. L. Cochrane and D. G. Truhlar, Parallel Computing **6**, 63-85 (1988).

287. "The Potential Energy Surface for the F + H_{2} Reaction as a Function of Bond Angle in the Saddle Point Vicinity," D. W. Schwenke, R. Steckler, F. B. Brown, and D. G. Truhlar, Journal of Chemical Physics **84**, 5706-5710 (1986).

288. "Semiclassical Variational Transition State Calculations for the Reactions of H and D with Thermal and Vibrationally Excited H_{2}," B. C. Garrett, D. G. Truhlar, A. J. C. Varandas, and N. C. Blais, International Journal of Chemical Kinetics **18**, 1065-1077 (1986).

289. "Evaluation of Dynamical Approximations for Calculating the Effects of Vibrational Excitation on Reaction Rates. O + H_{2}(n=0,1) ®OH(n=0,1) + H," B. C. Garrett, D. G. Truhlar, J. M. Bowman, and A. F. Wagner, Journal of Physical Chemistry **90**, 4305-4311 (1986).

290. "Phenomenological Manifestations of Large-Curvature Tunneling in Hydride Transfer Reactions," M. M. Kreevoy, D. Ostovi , D. G. Truhlar, and B. C. Garrett, Journal of Physical Chemistry **90**, 3766-3774 (1986).

291. "The Potential Energy Surface of the Jahn-Teller-Distorted _{2}E' Ground State of Copper Trimer," D. G. Truhlar, T. C. Thompson, and C. A. Mead, Chemical Physics Letters **127**, 287-291 (1986).

292. "Scaling All Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights," M. S. Gordon and D. G. Truhlar, Journal of the American Chemical Society **108**, 5412-5419 (1986).

293. "Dynamics Calculations of Kinetic Isotope Effects for the Reactions of Muonium Atoms with F_{2} and Cl_{2}," R. Steckler, D. G. Truhlar, and B. C. Garrett, International Journal of Quantum Chemistry, Symposium **20**, 495-506 (1986).

294. "Reaction Rates of O + HD ® OH + D and O + HD ® OH + H," B. C. Garrett and D. G. Truhlar, International Journal of Quantum Chemistry **31**, 17-31 (1987).

295. "Correlation Balance in Basis Sets for Electronic Structure Calculations," M. S. Gordon and D. G. Truhlar, International Journal of Quantum Chemistry **31**, 81-90 (1987).

296. "Converged Calculations of Rotational Energy Transfer in HF-HF Collisions," D. W. Schwenke and D. G. Truhlar, Journal of Computational Chemistry **8**, 282-290 (1987).

297. "Monte Carlo Trajectory and Master Equation Study of the Nonequilibrium Dissociation Rate Coefficient for Ar + H_{2}® Ar + 2H at 4500 K," K. Haug, D. G. Truhlar, and N. C. Blais, Journal of Chemical Physics **86**, 2697-2716 (1987). Erratum: **96**, 5556-5557 (1992).

298. "Reaction-Path Analysis of the Tunneling Splitting in Fluxional Molecules: Application to the Degenerate Rearrangement of Hydrogen Fluoride Dimer," G. C. Hancock, P. Rejto, R. Steckler, F. B. Brown, D. W. Schwenke, and D. G. Truhlar, Journal of Chemical Physics **85**, 4997-5003 (1986).

299. "Rapid Convergence of Discrete-Basis Representations of the Amplitude Density for Quantal Scattering Calculations," G. Staszewska and D. G. Truhlar, Chemical Physics Letters **130**, 341-345 (1986).

300. "Dynamics of Gas-Phase Reactions of Muonium," B. C. Garrett, R. Steckler, and D. G. Truhlar, Hyperfine Interactions **32**, 779-793 (1986).

301. "Potential Energy Surfaces for Polyatomic Reaction Dynamics," D. G. Truhlar, R. Steckler, and M. S. Gordon, Chemical Reviews **87**, 217-236 (1987).

302. "The Hartree-Fock Dissociation of F_{2}," M. S. Gordon and D. G. Truhlar, Theoretica Chimica Acta **71**, 1-5 (1987).

303. "Dynamical Bottlenecks and Semiclassical Tunneling Paths for Chemical Reactions," D. G. Truhlar and B. C. Garrett, Journal de Chimie Physique **84**, 365-369 (1987). Available as PDF file

304. "Propagation Method for the Solution of the Arrangement-Channel Coupling Equations for Reactive Scattering in Three Dimensions," D. W. Schwenke, D. G. Truhlar, and D. J. Kouri, Journal of Chemical Physics **86**, 2772-2786 (1987).

305. "Energy-Adapted Basis Sets for Quantal Scattering Calculations," G. Staszewska and D. G. Truhlar, Journal of Chemical Physics **86**, 1646-1648 (1987).

306. "L^{2} Solution of the Quantum Mechanical Reactive Scattering Problem. The Threshold Energy for D + H_{2}(v=1) ® HD + H," K. Haug, D. W. Schwenke, Y. Shima, D. G. Truhlar, J. Zhang, and D. J. Kouri, Journal of Physical Chemistry **90**, 6757-6759 (1986).

307. "Estimation of Higher-Order Correlation Effects on the Potential Energy Surface for the F + H_{2} Reaction in the Saddle Point Vicinity," D. W. Schwenke, R. Steckler, F. B. Brown, and D. G. Truhlar, Journal of Chemical Physics **86**, 2443-2444 (1987).

308. "Convergence of L^{2} Methods for Scattering Problems," G. Staszewska and D. G. Truhlar, Journal of Chemical Physics **86**, 2793-2804 (1987).

309. "Fixed-Nuclei and Laboratory-Frame Formalisms for Electron Scattering by a Spherical Top, with Full Incorporation of Symmetry," N. Abusalbi, D. W. Schwenke, C. A. Mead, and D. G. Truhlar, Theoretica Chimica Acta **71**, 333-358 (1987).

310. "Application of Fixed-Nuclei Scattering Theory to Electron-Methane Elastic and Inelastic Differential Cross Sections at 10 eV Impact Energy," N. Abusalbi, D. W. Schwenke, C. A. Mead, and D. G. Truhlar, Theoretica Chimica Acta **71**, 359-374 (1987).

311. "Accurate Partial Resonance Widths for Collinear Reactive Collisions," D. W. Schwenke and D. G. Truhlar, Journal of Chemical Physics **87**, 1095-1106 (1987).

312. "Dispersion Relation Techniques for Approximating the Optical Model Potential for Electron Scattering," D. Thirumalai, G. Staszewska, and D. G. Truhlar, Comments on Atomic and Molecular Physics **20**, 217-243 (1987).

313. "Comparison of Close Coupling and Quasiclassical Trajectory Calculations for Rotational Energy Transfer in the Collision of Two HF Molecules on a Realistic Potential Energy Surface," D. W. Schwenke, D. G. Truhlar, and M. E. Coltrin, Journal of Chemical Physics **87**, 983-992 (1987).

314. "A Double Many-Body Expansion of the Two Lowest-Energy Potential Surfaces and Nonadiabatic Coupling for H_{3}," A. J. C. Varandas, F. B. Brown, C. A. Mead, D. G. Truhlar, and N. C. Blais, Journal of Chemical Physics **86**, 6258-6269 (1987).

315. "Completely L_{2} Golden Rule Method for Resonance Energies and Widths," S. C. Tucker and D. G. Truhlar, Journal of Chemical Physics **86**, 6251-6257 (1987).

316. "Converged Calculations of Vibrational Energy Transfer Probabilities for the Collision of two HF(v=1) Molecules," D. W. Schwenke and D. G. Truhlar, Theoretica Chimica Acta **72**, 1-12 (1987).

317. "L^{2} Amplitude Density Method for Multichannel Inelastic and Rearrangement Collisions," J. Z. H. Zhang, D. J. Kouri, K. Haug, D. W. Schwenke, Y. Shima, and D. G. Truhlar, Journal of Chemical Physics **88**, 2492-2512 (1988).

318. "Accurate Quantum Mechanical Reaction Probabilities for the Reaction O + H_{2} ® OH + H," K. Haug, D. W. Schwenke, D. G. Truhlar, Y. Zhang, J. Z. H. Zhang, and D. J. Kouri, Journal of Chemical Physics **87**, 1892-1894 (1987).

319. "L^{2} Calculations of Accurate Quantal Dynamical Reactive Scattering Transition Probabilities and Their Use to Test Semiclassical Applications," J. Z. H. Zhang, Y. Zhang, D. J. Kouri, B. C. Garrett, K. Haug, D. W. Schwenke, and D. G. Truhlar, Faraday Discussions Chemical Society **84**, 371-386 (1987).

- Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.

See also Discussion Remarks: pp. 101-102, 242, 407, 408-409, 414-415, 418, 458-459, 464.

320. "Storage Management Strategies in Large-Scale Quantum Dynamics Calculations," D. W. Schwenke, K. Haug, D. G. Truhlar, R. H. Schweitzer, J. Z. H. Zhang, Y. Sun, and D. J. Kouri, Theoretica Chimica Acta **72**, 237-251 (1987).

321. "POLYRATE: A General Computer Program for Variational Transition State Theory and Semiclassical Tunneling Calculations of Chemical Reaction Rates," A. D. Isaacson, D. G. Truhlar, S. N. Rai, R. Steckler, G. C. Hancock, B. C. Garrett, and M. J. Redmon, Computer Physics Communications **47**, 91-102 (1987).

322. "Surface Diffusion of H on Copper: The Effect of Phonon-Adsorbate Coupling on the Diffusion Rate," T. N. Truong and D. G. Truhlar, Journal of Physical Chemistry **91**, 6229-6237 (1987).

323. "A Comparative Study of Potential Energy Surfaces for CH_{3} + H_{2}® CH_{4} + H," R. Steckler, K. J. Dykema, F. B. Brown, G. C. Hancock, D. G. Truhlar, and T. Valencich, Journal of Chemical Physics **87**, 7024-7035 (1987).

324. "A New Potential Energy Surface for the CH_{3} + H_{2} ® CH_{4} + H Reaction: Calibration, Rate Constants, and Kinetic Isotope Effects by Variational Transition State Theory and Semiclassical Tunneling Calculations," T. Joseph, R. Steckler, and D. G. Truhlar, Journal of Chemical Physics **87**, 7036-7049 (1987).

325. "Algorithms and Accuracy Requirements for Computing Reaction Paths by the Method of Steepest Descent," B. C. Garrett, M. J. Redmon, R. Steckler, D. G. Truhlar, K. K. Baldridge, D. Bartol, M. W. Schmidt, and M. S. Gordon, Journal of Physical Chemistry **92**, 1476-1488 (1988).

326. "Variational Basis-Set Calculations of Accurate Quantum Mechanical Reaction Probabilities," D. W. Schwenke, K. Haug, D. G. Truhlar, Y. Sun, J. Z. H. Zhang, and D. J. Kouri, Journal of Physical Chemistry **91**, 6080-6082 (1987).

327. "Quantum Mechanical Algebraic Variational Methods for Inelastic and Reactive Molecular Collisions," D. W. Schwenke, K. Haug, M. Zhao, D. G. Truhlar, Y. Sun, J. Z. H. Zhang, and D. J. Kouri, Journal of Physical Chemistry **92**, 3202-3216 (1988). (Proceedings of 1987 American Conference on Theoretical Chemistry)

328. "An Analytic Representation of the Six-Dimensional Potential Energy Surface of Hydrogen Fluoride Dimer," G. C. Hancock, D. G. Truhlar, and C. E. Dykstra, Journal of Chemical Physics **88**, 1786-1796 (1988).

329. "L2 Golden Rule Method to Calculate Partial Widths for the Decay of Resonance States," S. C. Tucker and D. G. Truhlar, Journal of Chemical Physics **88**, 3667-3677 (1988).

330. "A New Potential Energy Surface for Vibration-Vibration Coupling in HF-HF Quantal Scattering Calculations," D. W. Schwenke and D. G. Truhlar, Journal of Chemical Physics **88**, 4800-4813 (1988).

331. "The Final State and Velocity Distribution of the Reaction D + H_{2} ® HD + H as a Function of Scattering Angle," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics **88**, 5457-5464 (1988).

332. "Quantum Mechanical Calculations of Vibrational Population Inversion in Chemical Reactions," Y. C. Zhang, J. Z. H. Zhang, D. J. Kouri, K. Haug, D. W. Schwenke, and D. G. Truhlar, Physical Review Letters **60**, 2367-2370 (1988).

333. "Surface Diffusion of H, D, and T on a Metal Surface: The Role of Metal Motions in the Kinetic Isotope Effects," T. N. Truong and D. G. Truhlar, Journal of Chemical Physics **88**, 6611-6619 (1988).

334. "A Vibrational Configuration Interaction Program for Energies and Resonance Widths," S. C. Tucker, T. C. Thompson, J. G. Lauderdale, and D. G. Truhlar, Computer Physics Communications **51**, 233-256 (1988).

335. "Improved Potential Energy Surfaces for the Reaction O(^{3}P) + H_{2}® OH + H," T. Joseph, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **88**, 6982-6990 (1988).

336. "Supercomputer Chemistry at the University of Minnesota," J. Almlöf, D. G. Truhlar, H. T. Davis, K. F. Jensen, M. Tirrell, and T. Lybrand, International Journal of Supercomputer Applications**2**, 5-15 (1988).

337. "Effect of Orbital and Rotational Angular Momentum Averaging on Branching Ratios of Dynamical Resonances in the Reaction H + p-H_{2} ® o-H_{2} + H," M. Mladenovic, M. Zhao, D. G. Truhlar, D. W. Schwenke, Y. Sun, and D. J. Kouri, Chemical Physics Letters **146**, 358-363 (1988).

338. "Thermochemical Kinetic Analysis of Tunneling and the Incorporation of Tunneling Contributions in Thermochemical Kinetics," D. G. Truhlar and B. C. Garrett, Journal of the American Chemical Society **111**, 1232-1236 (1989).

339. "Comparison of Classical Simulations of the H + H_{2} Reaction to Accurate Quantum Mechanical State-to-State Partial Cross Sections with Total Angular Momentum J = 0-4 and to Experiment for All J," M. Zhao, M. Mladenovic, D. G. Truhlar, D. W. Schwenke, Y. Sun, D. J. Kouri, and N. C. Blais, Journal of the American Chemical Society **111**, 852-859 (1989).

340. "Supercomputer Chemistry: Structure, Dynamics, and Biochemical Applications," J. Almlöf, D. G. Truhlar, and T. P. Lybrand, Interdisciplinary Science Reviews **15**, 252-263 (1990).

341. "The Effect of a Conical Intersection on Cross Sections for Collision-Induced Dissociation," N. C. Blais, D. G. Truhlar, and C. A. Mead, Journal of Chemical Physics **89**, 6204-6208 (1988).

342. "Iterative Methods for Solving the Non-Sparse Equations of Quantum Mechanical Reactive Scattering," C. Duneczky, R. E. Wyatt, D. Chatfield, K. Haug, D. W. Schwenke, D. G. Truhlar, Y. Sun, and D. J. Kouri, Computer Physics Communications **53**, 357-380 (1989).

343. "Calculation of Reaction Rates and Kinetic Isotope Effects for Dissociative Chemisorption of H_{2} and D_{2} on Ni(100), Ni(110), and Ni(111) Surfaces," T. N. Truong, G. Hancock, and D. G. Truhlar, Surface Science **214**, 523-559 (1989).

344. "Converged Quantum Mechanical Calculation of the Product Vibration-Rotation State Distribution of the H + p-H_{2} Reaction," M. Mladenovic, M. Zhao, D. G. Truhlar, D. W. Schwenke, Y. Sun, and D. J. Kouri, Journal of Physical Chemistry **92**, 7035-7038 (1988).

345. "Reaction-Path Analysis of the Effect of Monomer Excitation on the Tunneling Splitting of Hydrogen Fluoride Dimer," G. C. Hancock and D. G. Truhlar, Journal of Chemical Physics **90**, 3498-3505 (1989).

346. "Reaction Rates of H(H_{2}), D(H_{2}), and H(D_{2}) van der Waals Molecules and the Threshold Behavior of the Bimolecular Gas-Phase Rate Coefficient," G. C. Hancock, C. A. Mead, D. G. Truhlar, and A. J. C. Varandas, Journal of Chemical Physics **91**, 3492-3503 (1989).

347. "Test of the Accuracy of Small-Curvature and Minimum-Energy Reference Paths for Parameterizing the Search for Least-Action Tunneling Paths: (H,D) + H'Br ® (H,D)Br + H'," G. C. Lynch, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **90**, 3102-3109 (1989). Erratum: **91**, 3280 (1989).

348. "Global Potential Energy Surfaces for H_{2}Cl," D. W. Schwenke, S. C. Tucker, R. Steckler, F. B. Brown, G. C. Lynch, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics **90**, 3110-3120 (1989).

349. "*Ab Initio* Reaction Paths and Direct Dynamics Calculations," K. K. Baldridge, M. S. Gordon, R. Steckler, and D. G. Truhlar, Journal of Physical Chemistry **93**, 5107-5119 (1989).

350. "Converged Quantum Dynamics Calculations for the F + H_{2} Reaction on the Well Studied M5 Potential Energy Surface," C.-h. Yu, Y. Sun, D. J. Kouri, P. Halvick, D. G. Truhlar, and D. W. Schwenke, Journal of Chemical Physics **90**, 7608-7609 (1989).

351. "Quantum Mechanical Interference Effects on Vibrational Excitation in the Reaction D + H_{2}® HD + H: Delay Times and Dependence of Vibrational Enhancement on Angular Momentum," M. Zhao, D. G. Truhlar, D. J. Kouri, Y. Sun, and D. W. Schwenke, Chemical Physics Letters **156**, 281-288 (1989).

352. "Direct Calculation of the Reactive Transition Matrix by L^{2} Quantum Mechanical Variational Methods with Complex Boundary Conditions," Y. Sun, C.-h. Yu, D. J. Kouri, D. W. Schwenke, P. Halvick, M. Mladenovic, and D. G. Truhlar, Journal of Chemical Physics **91**, 1643-1657 (1989).

353. "Comparison of Quasiclassical Trajectory Calculations to Accurate Quantum Mechanics for State-to-State Partial Cross Sections at Low Total Angular Momentum for the Reaction D + H_{2}®HD + H," N. C. Blais, M. Zhao, M. Mladenovic, D. G. Truhlar, D. W. Schwenke, Y. Sun, and D. J. Kouri, Journal of Chemical Physics **91**, 1038-1042 (1989).

354. "Semiclassical and Quantum Mechanical Calculations of Isotopic Kinetic Branching Ratios for the Reaction of O(^{3}P) with HD," G. C. Lynch, P. Halvick, D. G. Truhlar, B. C. Garrett, D. W. Schwenke, and D. J. Kouri, Zeitschrift für Naturforschung **44a**, 427-434 (1989). (Festschrift für Jacob Bigeleisen)

355. "Transition State Structure, Barrier Height, and Vibrational Frequencies for the Reaction Cl + CH_{4}® CH_{3} + HCl," T. N. Truong, D. G. Truhlar, K. K. Baldridge, M. S. Gordon, and R. Steckler, Journal of Chemical Physics **90**, 7137-7142 (1989).

356. "Generalized Born Fragment Charge Model for Solvation Effects as a Function of Reaction Coordinate," S. C. Tucker and D. G. Truhlar, Chemical Physics Letters **157**, 164-170 (1989).

357. "Converged Three-Dimensional Quantum Mechanical Reaction Probabilities and Delay Times for the F + H_{2} Reaction on a Potential Energy Surface with a Realistic Exit Valley," C.-h. Yu, D. J. Kouri, M. Zhao, D. G. Truhlar, and D. W. Schwenke, Chemical Physics Letters **157**, 491-495 (1989).

358. "Parameters for Scaling the Correlation Energy of the Bonds Si-H, P-H, S-H, and Cl-H and Application to the Reaction of Silyl Radical with Silane," M. S. Gordon, K. A. Nguyen, and D. G. Truhlar, Journal of Physical Chemistry **93**, 7356-7358 (1989).

359. "*Ab Initio* Calculations of the Transition State Geometry and Vibrational Frequencies of the S_{N}2 Reaction of Cl- with CH_{3}Cl," S. C. Tucker and D. G. Truhlar, Journal of Physical Chemistry **93**, 8138-8142 (1989).

360. "Application of the Large-Curvature Tunneling Approximation to Polyatomic Molecules: Abstraction of H or D by Methyl Radical," B. C. Garrett, T. Joseph, T. N. Truong, and D. G. Truhlar, Chemical Physics **136**, 271-284 (1989). (Special Issue: Spectroscopy and Dynamics of Elementary Proton Transfer in Polyatomic Systems) Errata: **140**, 207 (1990).

361. "Embedded Diatomics-in-Molecules (EDIM): A Method to Include Delocalized Electronic Interactions in the Treatment of Covalent Chemical Reactions at Metal Surfaces," T. N. Truong, D. G. Truhlar, and B. C. Garrett, Journal of Physical Chemistry **93**, 8227-8239 (1989).

362. "Spectroscopic Analysis of Transition State Energy Levels: Bending-Rotational Spectrum and Lifetime Analysis of H_{3} Quasibound States," M. Zhao, M. Mladenovic, D. G. Truhlar, D. W. Schwenke, O. Sharafeddin, Y. Sun, and D. J. Kouri, Journal of Chemical Physics **91**, 5302-5309 (1989).

363. "Generalized Newton Variational Principle-L^{2} Amplitude Density Treatment of the 3-Dimensional Quantal Reaction F + H_{2}® HF(vf) + H: Comparison of Reaction Probabilities and State-to-State Collisional Delay Times for Zero and Nonzero Total Angular Momentum," C.-h. Yu, D. J. Kouri, M. Zhao, D. G. Truhlar, and D. W. Schwenke, International Journal of Quantum Chemistry, Symposium **23**, 45-58 (1989).

364. "A New *Ab Initio* Potential Energy Surface for H on Ru(0001) and Its Use for Variational Transition State Theory and Semiclassical Tunneling Calculations of the Surface Diffusion of H and D," T. N. Truong, D. G. Truhlar, J. R. Chelikowsky, and M. Y. Chou, Journal of Physical Chemistry **94**, 1973-1981 (1990).

365. "New Variational Principles for Photodissociation: L_{2} Amplitude Density and Scattered Wave Methods," D. J. Kouri and D. G. Truhlar, Journal of Chemical Physics **91**, 6919-6925 (1989).

366. "The H + D_{2} Reaction: Quasiclassical Simulation of Nascent HD Rovibrational State Distributions Under Experimentally Probed High-Energy Conditions," N. C. Blais and D. G. Truhlar, Chemical Physics Letters **162**, 503-510 (1989).