1980-1989

Journal articles published in the period from 1980 to 1989

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 + H2 and H + D2 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 N2 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-N2 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 + Cl2® 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 + H2, H + F2, 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 CO2 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).

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 H2 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 CO2: 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 N2 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: H2O and SO2," 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 CO2 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. "The 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-H2 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 + H2 ® H2O + 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 + H2and Mu + D2 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 + H2," 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 + H2 ® HF(v') + H," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics 76, 4490-4492 (1982).

180. "The Quenching of Na (32P) by H2: 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 H2 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) + H2(nHH) ® H2O + 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 + H2® 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 2P) + H2 ® Na(3s 2S) + H2," 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 + H2 (Completely Thermal) and H, D, and Mu + H2(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. 37Cl + H(D)35Cl ® H(D)37Cl + 35Cl," 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 + H2 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 2P) + H2 ® Na(3 2S) + H2(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-I2 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 + H2, F + HD, and F + D2," T. C. Thompson and D. G. Truhlar, Journal of Physical Chemistry 88, 210-214 (1984).

228. "Two New Potential Energy Surfaces for the F + H2 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 + D2 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 + D2 ® 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 H2 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 I2 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 X3 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 + H2® H2O + 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 + H2 ® 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 + H2 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) + H2(n=1) ® H2(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 + D2 ® 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 H2, D2, 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 I2 by He," F. B. Brown, D. W. Schwenke, and D. G. Truhlar, Theoretica Chimica Acta 68, 23-44 (1985).

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 Li3, Na3, and K3," 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 + D2 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 + H2 ® 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 + Br2 ® 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(3P) + H2® 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 + H2 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 + H2," 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 + H2/HD, D + H2, and O + H2/D2/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 + H2 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 H2," 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 + H2(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 2E' 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 F2 and Cl2," 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 + H2® 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 F2," 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. "L2 Solution of the Quantum Mechanical Reactive Scattering Problem. The Threshold Energy for D + H2(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 + H2 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 L2 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 H3," 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 L2 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. "L2 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 + H2 ® 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. "L2 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 CH3 + H2® CH4 + 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 CH3 + H2 ® CH4 + 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 + H2 ® 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(3P) + H2® 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 Applications2, 5-15 (1988).

337. "Effect of Orbital and Rotational Angular Momentum Averaging on Branching Ratios of Dynamical Resonances in the Reaction H + p-H2 ® o-H2 + 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 + H2 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 H2 and D2 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-H2 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(H2), D(H2), and H(D2) 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 H2Cl," 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 + H2 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 + H2® 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 L2 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 + H2®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(3P) 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 + CH4® CH3 + 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 + H2 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 SN2 Reaction of Cl- with CH3Cl," 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 H3 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-L2 Amplitude Density Treatment of the 3-Dimensional Quantal Reaction F + H2® 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: L2 Amplitude Density and Scattered Wave Methods," D. J. Kouri and D. G. Truhlar, Journal of Chemical Physics 91, 6919-6925 (1989).

366. "The H + D2 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).