1968-1979

Journal articles published between 1968 – 1979

1. "Rearrangement Collisions: Effect of Core Terms, and Conservation of Particle Flux on Approximate Theories," D. G. Truhlar, D. C. Cartwright, and A. Kuppermann, Physical Review 175, 113-133 (1968).

2. "Application of the Statistical Phase-Space Theory to Reactions of Atomic Hydrogen with Deuterium Halides," D. G. Truhlar and A. Kuppermann, Journal of Physical Chemistry 73, 1722-1734 (1969).

3. "Statistical Phase-Space Theory of the Reaction C+ + D2, Including Threshold Behavior," D. G. Truhlar, Journal of Chemical Physics 51, 4617-4623 (1969).

4. "Differential and Integral Cross Sections for Excitation of the 2 1P State of Helium by Electron Impact," D. G. Truhlar, J. K. Rice, A. Kuppermann, S. Trajmar, and D. C. Cartwright, Physical Review A 1, 778-802 (1970).

5. "Quantum Mechanics of the H + H2 Reaction: Exact Scattering Probabilities for Collinear Collisions," D. G. Truhlar and A. Kuppermann, Journal of Chemical Physics 52, 3841-3843 (1970).

6. "Electron Scattering by H2 with and without Vibrational Excitation. I. Quantum Mechanical Theory," D. G. Truhlar and J. K. Rice, Journal of Chemical Physics 52, 4480-4501 (1970). Erratum: 55, 2005 (1971).

7. "Electron Scattering by H2 with and without Vibrational Excitation. II. Experimental and Theoretical Study of Elastic Scattering," S. Trajmar, D. G. Truhlar, and J. K. Rice, Journal of Chemical Physics 52, 4502-4515 (1970). Erratum: 55, 2004 (1971).

8. "Electron Scattering by H2 with and without Vibrational Excitation. III. Experimental and Theoretical Study of Inelastic Scattering," S. Trajmar, D. G. Truhlar, J. K. Rice, and A. Kuppermann, Journal of Chemical Physics 52, 4516-4533 (1970).

9. "The Adiabatic Theory of Chemical Reactions," D. G. Truhlar, Journal of Chemical Physics 53, 2041-2044 (1970).

10. "Application of the Statistical Phase Space Theory to the Reaction K + HCl ® KCl + H and to Inelastic Scattering," D. G. Truhlar, Journal of Chemical Physics 54, 2635-2641 (1971).

11. "Exact Tunneling Calculations," D. G. Truhlar and A. Kuppermann, Journal of the American Chemical Society 93, 1840-1851 (1971).

12. "Oscillators with Quartic Anharmonicity: Approximate Energy Levels," D. G. Truhlar, Journal of Molecular Spectroscopy 38, 415-421 (1971).

13. "A Test of Transition State Theory Against Exact Quantum Mechanical Calculations," D. G. Truhlar and A. Kuppermann, Chemical Physics Letters 9, 269-272 (1971).

14. "The Importance of Polarization for Electron Scattering in the Intermediate Energy Region," D. G. Truhlar, J. K. Rice, S. Trajmar, and D. C. Cartwright, Chemical Physics Letters 9, 299-305 (1971).

15. "Potential Energy Surfaces for Atom Transfer Reactions Involving Hydrogens and Halogens," C. A. Parr and D. G. Truhlar, Journal of Physical Chemistry 75, 1844-1860 (1971).

16. "Forcing Conservation of Particle Flux in Perturbation Theory Calculations of Inelastic Scattering," D. G. Truhlar, Physical Review A 4, 1886-1891 (1971).

17. "Finite Difference Boundary Value Method for Solving One-Dimensional Eigenvalue Equations," D. G. Truhlar, Journal of Computational Physics 10, 123-132 (1972).

18. "Enhancement of the Reaction Cross Section of He + H2+ ® HeH+ + H by Vibrational Excitation of H2+According to the Statistical Phase-Space Theory," D. G. Truhlar, Journal of Chemical Physics 56, 1481-1486 (1972).

19. "Effect of Charge Polarization on Inelastic Scattering: Differential and Integral Cross Sections for Excitation of the 2 1S State of Helium by Electron Impact," J. K. Rice, D. G. Truhlar, D. C. Cartwright, and S. Trajmar, Physical Review A 5, 762-782 (1972).

20. "Exact and Approximate Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear H + H2 Reaction," D. G. Truhlar and A. Kuppermann, Journal of Chemical Physics 56, 2232-2252 (1972).

21. "Multiple Potential Energy Surfaces for Reactions of Species in Degenerate Electronic States," D. G. Truhlar, Journal of Chemical Physics 56, 3189-3190 (1972). Erratum: 61, 440 (1974).

22. "Comparison of Boundary-Value and Initial-Value Methods for the Accurate Quantum-Mechanical Solution of the Collinear Reactive Scattering Problem," D. J. Diestler, D. G. Truhlar, and A. Kuppermann, Chemical Physics Letters 13, 1-5 (1972).

23. "Vibrational Matrix Elements of the Quadrupole Moment Functions of H2, N2, and CO," D. G. Truhlar, International Journal of Quantum Chemistry 6, 975-988 (1972).

24. "Applications of the Expansion Technique of Harris and Michels to Electron-Hydrogen Inelastic Scattering," R. L. Smith and D. G. Truhlar, Physics Letters A 39, 35-37 (1972).

25. "Application of the Quasiminimum Principle to Calculations on Electron Scattering by Atomic Hydrogen," D. G. Truhlar and R. L. Smith, Physical Review A 6, 233-239 (1972).

26. "Convenient Determination of Resonance States in Atomic Collisions," D. G. Truhlar, Chemical Physics Letters 15, 483-485 (1972).

27. "Electron Scattering by Molecules with and without Vibrational Excitation. IV. Elastic Scattering and Excitation of the First Vibrational Level of N2 and CO at 20 eV," D. G. Truhlar, S. Trajmar, and W. Williams, Journal of Chemical Physics 57, 3250-3259 (1972).

28. "Electron Scattering by Molecules with and without Vibrational Excitation. V. Elastic Scattering and Nonresonant Vibrational Excitation of N2 at 30-83 eV," D. G. Truhlar, Journal of Chemical Physics 57, 3260-3263 (1972).

29. "Ab Initio and Semiempirical Calculations of the Static Potential for Electron Scattering of the Nitrogen Molecule," D. G. Truhlar, F. A. Van-Catledge, and T. H. Dunning, Journal of Chemical Physics 57, 4788-4799 (1972). Erratum: 69, 2941 (1978).

30. "Test of Massey's Method for Calculating the Static Potential for Electron Scattering by N2," D. G. Truhlar, Chemical Physics Letters 15, 486-489 (1972).

31. "Comment on Enhancement of the Reaction Cross Section of He + H2+ ® HeH+ + H by Vibrational Excitation of H2+ and the Treatment of Nuclear Spin by the Statistical Phase-Space Theory," A. F. Wagner and D. G. Truhlar, Journal of Chemical Physics 57, 4063-4064 (1972).

32. "Test of Bond-Order Methods for Predicting the Position of the Minimum-Energy-Path for Hydrogen Atom Transfer Reactions", D. G. Truhlar, Journal of American Chemical Society 94, 7584-7586 (1972).

33. "Computed Bond Energies and Vibrational Frequencies for ClHCl, BrHBr, and IHI, Including Isotope Effects and Anharmonicity", D. G. Truhlar, P. C. Olson, and C. A. Parr, Journal of Chemical Physics 57, 4479-4483 (1972).

34. "Electron Scattering by Molecules with and without Vibrational Excitation. VI. Elastic Scattering by CO at 6-80 eV", D. G. Truhlar, W. Williams, and S. Trajmar, Journal of Chemical Physics 57, 4307-4312 (1972).

35. "Program for Evaluation of Non-Exchange Type Integrals Required in Electron-Atom Scattering Theory Using Slater-Type Orbitals As Basis Functions," R. L. Smith and D. G. Truhlar, Computer Physics Communications 5, 80-87 (1973). Erratum: 8, 333-336 (1974).

36. "Monte Carlo Trajectories: Dynamics of the Reaction F + D2 on a Semiempirical Valence-Bond Potential Energy Surface," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics 58, 1090-1108 (1973).

37. "Application of the Configuration-Interaction Method and the Random Phase Approximation to the Ab InitioCalculation of Electronic Excitation Energies of H2O," D. G. Truhlar, International Journal of Quantum Chemistry 7, 807-817 (1973).

38. "Vibrational Excitation in CO by Electron Impact in the Energy Range 10-90 eV," A. Chutjian, D. G. Truhlar, W. Williams, and S. Trajmar, Physical Review Letters 29, 1580-1583 (1972). Erratum: 33, 1524 (1974).

39. "Program for Calculating Differential and Integral Cross Sections for Quantum Mechanical Scattering Problems from Reactance or Transition Matrices," M. A. Brandt, D. G. Truhlar, and R. L. Smith, Computer Physics Communications 5, 456-477 (1973). Erratum and addendum: 7, 177 (1974).

40. "Semiclassical Treatment of Rainbow Maxima in Differential Cross Sections for Inelastic Scattering" D. G. Truhlar, Journal of Chemical Physics 58, 3109 (1973).

41. "A Direct Test of the Vibrationally Adiabatic Theory of Chemical Reactions," J. M. Bowman, A. Kuppermann, J. T. Adams, and D. G. Truhlar, Chemical Physics Letters 20, 229-232 (1973).

42. "Exact Quantum Mechanical Reaction Probabilities and Rate Constants for the Isotopic Collinear H + H2Reactions," D. G. Truhlar, A. Kuppermann, and J. T. Adams, Journal of Chemical Physics 59, 395-402 (1973).

43. "Quantum Mechanical and Experimental Study of Elastic Scattering and Excitation of the 21P State of He by Electron Impact at 29-40 eV," D. G. Truhlar, S. Trajmar, W. Williams, S. Ormonde, and B. Torres, Physical Review A 8, 2475-2482 (1973).

44. "Electron Scattering With and Without Vibrational Excitation. VIII. Comment on a Theory of Small-Energy-Transfer Collisions Dominated by Long-Range Forces," D. G. Truhlar, Physical Review A 7, 2217-2219 (1973).

45. "Tests of Approximate Methods for the Calculation of the Static Potential for Electron Scattering by CO," D. G. Truhlar and F. A. Van-Catledge, Journal of Chemical Physics 59, 3207-3213 (1973). Erratum: 69, 2942 (1978).

46. "Ab Initio Hartree-Fock Calculations of Electronic Wave Functions for the c 3Pi u State of H2," D. G. Truhlar, International Journal of Quantum Chemistry 7, 1175-1182 (1973).

47. "Importance of Long-Range Forces and Short-Range Forces in Electron Scattering: Elastic Scattering by N2at 10 and 30 eV," M. A. Brandt and D. G. Truhlar, Chemical Physics Letters 23, 48-52 (1973).

48. "Exact Quantum Mechanical Reaction Probabilities for the Collinear H + H2 Reaction on a Porter-Karplus Potential Energy Surface," J. W. Duff and D. G. Truhlar, Chemical Physics Letters 23, 327-330 (1973).

49. "New Methods for Calculating Scattering Cross-Sections for Rearrangement Collisions," D. G. Truhlar and J. Abdallah, Jr., Physical Review A 9, 297-300 (1974).

50. "The Use of Consistent Phase Conventions in Calculating Angular Distributions of Scattering Cross Sections and Applications to Electron-Hydrogen Atom Scattering," M. A. Brandt and D. G. Truhlar, Physical Review A 9, 1188-1194 (1974).

51. "Classical S Matrix: Numerical Applications to Classically Allowed Chemical Reactions," J. W. Duff and D. G. Truhlar, Chemical Physics 4, 1-23 (1974).

52. "Program ACRL to Calculate Differential and Integral Cross Sections Adapted to Run on IBM Computers," M. A. Brandt, D. G. Truhlar, and R. L. Smith, Computer Physics Communications 7, 172-173 (1974).

53. "Applications of the Variational Least Squares Method to Inelastic Scattering," J. Abdallah, Jr. and D. G. Truhlar, Journal of Chemical Physics 60, 4670-4675 (1974).

54. "Finite Difference Boundary Value Method for Determination of Resonance Widths in Atomic Collisions," D. G. Truhlar, Chemical Physics Letters 26, 377-380 (1974).

55. "Elastic Scattering of Electrons by Hydrogen Molecules at Intermediate Energies," D. G. Truhlar and J. K. Rice, Physics Letters A 47A, 372-374 (1974).

56. "The Use of Contracted Basis Functions in Algebraic Variational Scattering Calculations," J. Abdallah, Jr. and D. G. Truhlar, Journal of Chemical Physics 61, 30-36 (1974).

57. "Monte Carlo Trajectories: The Reaction H + Br2 ® HBr + Br," Normand C. Blais and D. G. Truhlar, Journal of Chemical Physics 61, 4186-4203 (1974). Erratum: 65, 3803-3804 (1976).

58. "Hartree-Fock Generalized Oscillator Strengths for Electron Impact Excitation of the 21P State of Helium," D. G. Truhlar and D. C. Cartwright, Physical Review A 10, 1908-1910 (1974).

59. "Effect of Curvature of the Reaction Path on Dynamic Effects in Endothermic Reactions and Product Energies in Exothermic Reactions," J. W. Duff and D. G. Truhlar, Journal of Chemical Physics 62, 2477-2491 (1975).

60. "Ab Initio Cross Sections for Excitation of the 2p state of Hydrogen by Electron Impact at Intermediate Energies," M. A. Brandt and D. G. Truhlar, Physical Review A 11, 1340-1346 (1975).

61. "Continuum Exchange Integrals for Algebraic Variational Calculations of Electron-Atom Scattering Using Slater-Type Orbitals as Basis Functions," J. Abdallah, Jr. and D. G. Truhlar, Computer Physics Communications9, 327-336 (1975).

62. "Tests of Semiclassical Treatments of Vibrational-Translational Energy Transfer in Collinear Collisions of Helium with Hydrogen Molecules," J. W. Duff and D. G. Truhlar, Chemical Physics 9, 243-273 (1975).

63. "Intermediate-Coupling Probability Matrix Approach to Chemical Reactions: Dependence of the Reaction Cross Section for K + HCl ® KCl + H on Initial Translational and Vibrational Energy," D. G. Truhlar, Journal of the American Chemical Society 97, 6310-6317 (1975).

64. "Approximations for the Exchange Potential in Electron Scattering," M. E. Riley and D. G. Truhlar, Journal of Chemical Physics 63, 2182-2191 (1975).

65. "Use of Semiclassical Collision Theory to Compare Analytic Fits to the Interaction Potential for Vibrational Excitation of H2 by He" J. W. Duff and D. G. Truhlar, Journal of Chemical Physics 63, 4418-4429 (1975).

66. "Classical Probability Matrix: Prediction of Quantum-State Distributions by a Moment Analysis of Classical Trajectories," D. G. Truhlar and J. W. Duff, Chemical Physics Letters 36, 551-554 (1975).

67. "Mixing of Ionic and Covalent Configurations for NaH, KH, and MgH+," R. W. Numrich and D. G. Truhlar, Journal of Physical Chemistry 79, 2745-2766 (1975).

68. "Anharmonic Force Constants of Polyatomic Molecules: Test of the Procedure for Deducing a Force Field from the Vibration-Rotation Spectrum," D. G. Truhlar, R. W. Olson, A. C. Jeannotte II, and J. Overend, Journal of the American Chemical Society 98, 2373-2379 (1976).

69. "Application of the Finite-Difference Boundary Value Method to the Calculation of Born-Oppenheimer Vibrational Eigenenergies for the Double-Minimum E, F 1Sigma g+ State of the Hydrogen Molecule," D. G. Truhlar and W. D. Tarara, Journal of Chemical Physics 64, 237-241 (1976).

70. "Infinite-Order Sudden Approximation for Rotational Excitation of Hydrogen Molecules by Electrons in the Energy Range 10-40 eV," D. G. Truhlar, R. E. Poling, and M. A. Brandt, Journal of Chemical Physics 64, 826-829 (1976).

71. Classical S. Matrix: Application of the Bessel Uniform Approximation to a Chemical Reaction," J. W. Duff and D. G. Truhlar, Chemical Physics Letters 40, 251-256 (1976).

72. "Electron Scattering by Nitrogen Molecules in the Energy Range 30-75 eV: Theory and Application to Elastic Scattering," M. A. Brandt, D. G. Truhlar, and F. A. Van-Catledge, Journal of Chemical Physics 64, 4957-4967 (1976).

73. "Test of the Infinite-Order Sudden Approximation for Electron Scattering at Intermediate Energy," M. A. Brandt and D. G. Truhlar, Chemical Physics 13, 461-467 (1976).

74. "Comparison of Trajectory Calculations, Transition State Theory, and Quantum Mechanical Reaction Probabilities and Rate Constants for the Collinear Reaction H + Cl2 ® HCl + Cl," D. G. Truhlar, J. A. Merrick, and J. W. Duff, Journal of the American Chemical Society 98, 6771-6783 (1976).

75. "Quasiclassical Predictions of Final Vibrational State Distributions in Reactive and Nonreactive Collisions," D. G. Truhlar, International Journal of Quantum Chemistry, Symposium 10, 239-250 (1976).

76. "Effects of the Pauli Principle on Electron Scattering by Open-Shell Targets," M. E. Riley and D. G. Truhlar, Journal of Chemical Physics 65, 792-800 (1976).

77. "Ab initio Effective Core Potentials: Reduction of All-Electron Molecular Structure Calculations to Calculations Involving Only Valence Electrons," L. R. Kahn, P. Baybutt, and D. G. Truhlar, Journal of Chemical Physics 65, 3826-3853 (1976).

78. "Interpretation of Ortho-Para Hydrogen Conversion," D. G. Truhlar, Journal of Chemical Physics 65, 1008-1010 (1976).

79. "Classical S Matrix Theory: Application to Classically Forbidden Vibrational Excitation for He + HBr and H + Br2," J. W. Duff and D. G. Truhlar, Chemical Physics 17, 249-254 (1976).

80. "Close-Coupling Calculations of Differential Cross Sections for Elastic Scattering and Rotational Excitation of Hydrogen Molecules by Electrons at 10 and 40 eV," D. G. Truhlar and M. A. Brandt, Journal of Chemical Physics 65, 3092-3101 (1976).

81. "Tests of INDO/1s and INDOXI/1s Methods for the Calculation of the Static Potential for Electron Scattering by CO," D. G. Truhlar and F. A. Van-Catledge, Journal of Chemical Physics 65, 5536-5538 (1976). Erratum: 69, 2942 (1978).

82. "Quantum Mechanical and Crossed-Beam Study of Vibrational Excitation of N2 by Electron Impact at 30-75 eV," D. G. Truhlar, M. A. Brandt, S. K. Srivastava, S. Trajmar, and A. Chutjian, Journal of Chemical Physics 66, 655-663 (1977).

83. "Electron Scattering by N2 at 5 and 10 eV: Rotational-Vibrational Close-Coupling Calculations and Crossed-Beam Studies of Vibrational Excitation," D. G. Truhlar, M. A. Brandt, A. Chutjian, S. K. Srivastava, and S. Trajmar, Journal of Chemical Physics 65, 2962-2969 (1976).

84. "Monte Carlo Trajectory Study of Ar + H2 Collisions. I. Potential Energy Surface and Cross Sections for Dissociation, Recombination, and Inelastic Scattering," N. C. Blais, and D. G. Truhlar, Journal of Chemical Physics 65, 5335-5356 (1976).

85. "Monte Carlo Trajectory Study of Ar + H2 Collisions. II. Vibrational and Rotational Enhancement of Cross Sections for Dissociation," Normand C. Blais and Donald G. Truhlar, Journal of Chemical Physics 66, 772-778 (1977).

86. "The Importance of Isotope-Dependent Transmission Coefficients in Calculating Low-Temperature Isotope Effects," D. G. Truhlar, A. Kuppermann, and J. Dwyer, Molecular Physics 33, 683-688 (1977).

87. "Legendre Moment Method for Calculating Differential Scattering Cross Sections from Classical Trajectories with Monte Carlo Initial Conditions," D. G. Truhlar and N. C. Blais, Journal of Chemical Physics 67, 1532-1539 (1977).

88. "Monte Carlo Trajectories: Alignment of HBr Rotational Angular Momentum as a Function of Scattering Angle for the Reaction H + Br2 ® HBr + Br," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics 67, 1540-1546 (1977).

89. "Interpretation of Activation Energy," D. G. Truhlar, Journal of Chemical Education 55, 309-311 (1978).

90. "Direct Calculation of the Equilibrium Value of the Energy of Activation for Dissociation of H2 by Ar and Evidence for the Important Contribution of Collisional Dissociation from Low Vibrational Quantum Numbers at Shock-Tube Temperatures," D. G. Truhlar and N. C. Blais, Journal of the American Chemical Society 99, 8108-8109 (1977).

91. "Semiclassical Exchange Approximation for Inelastic Electron Scattering," D. G. Truhlar and N. A. Mullaney, Journal of Chemical Physics 68, 1574-1584 (1978).

92. "Detailed Study of the Interaction of Covalent and Ionic States in Collisions of Na and K with H," R. W. Numrich and D. G. Truhlar, Journal of Physical Chemistry 82, 168-176 (1978).

93. "Functional Representation of Liu and Siegbahn's Accurate ab initio Potential Energy Calculations for H + H2," D. G. Truhlar and C. J. Horowitz, Journal of Chemical Physics 68, 2466-2476 (1978). Erratum: 71, 1514 (1979).

94. "Generalized Valence-Bond Investigation of the Reaction H + Br2 ® HBr + Br," P. Baybutt, F. W. Bobrowicz, L. R. Kahn, and D. G. Truhlar, Journal of Chemical Physics 68, 4809-4822 (1978). Erratum: 70, 2050 (1979).

95. "Quasiclassical Trajectory Calculations Compared to Quantum Mechanical Reaction Probabilities, Rate Constants, and Activation Energies for Two Different Potential Surfaces for the Collinear Reaction H2 + I ® H + HI, Including Dependence on Initial Vibrational State," J. C. Gray, D. G. Truhlar, L. Clemens, J. W. Duff, F. M. Chapman, Jr., G. O. Morrell, and E. F. Hayes, Journal of Chemical Physics 69, 240-252 (1978).

96. "Interpretation and Temperature Dependence of the Energy of Activation for the Reactions H + Cl2, H2 + I, H + H2, and Isotopic Analogs," D. G. Truhlar and J. C. Gray, Chemical Physics Letters 57, 93-99 (1978).

97. "Ab Initio Calculation of the Vibrational Energy Transfer Rate of H2 in Ar Using Monte Carlo Classical Trajectories and the Forced Quantum Oscillator Model," N. C. Blais and D. G. Truhlar, Journal Chemical Physics 69, 846-854 (1978).

98. "Model Potentials for Electron Scattering: Converged Close Coupling Calculations for the Differential Cross Section for e-N2 at 30-50 eV," K. Onda and D. G. Truhlar, Journal of Chemical Physics 69, 1361-1373 (1978).

99. "Monte Carlo Trajectory Study of Ar + H2: Vibrational Selectivity of Dissociative Collisions at 4500°K and the Characteristics of Dissociation under Equilibrium Conditions," N. C. Blais and D. G. Truhlar, Journal of Chemical Physics 70, 2962-2978 (1979).

100. "Rotationally and Orbitally Adiabatic Basis Sets for Electron-Molecule Scattering," N. A. Mullaney and D. G. Truhlar, Chemical Physics Letters 58, 512-517 (1978).

101. "Close Coupling Calculations with an INDOX/1s Static Potential, Semiclassical Exchange, and a Semiempirical Polarization Potential for Electron-CO2 Elastic Scattering and Rotational Excitation," K. Onda and D. G. Truhlar, Journal of Physics B 12, 283-290 (1979).

102. "Adiabatic Polarization Potentials for Electron Scattering by N2 and CO," D. G. Truhlar and F. A. Van-Catledge, Journal of Chemical Physics 69, 3575-3578 (1978).

103. "Accuracy of Trajectory Calculations and Transition State Theory for Thermal Rate Constants of Atom Transfer Reactions," D. G. Truhlar, Journal of Physical Chemistry 83, 188-198 (1979). (Symposium on Current Status of Kinetics of Elementary Gas Reactions) See also discussion remarks on pages 68, 88, 133, 199 of this issue.

104. "Accuracy of Tunneling Corrections to Transition State Theory for Thermal Rate Constants of Atom Transfer Reactions," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry 83, 200-203 (1979). (Symposium on Current Status of Kinetics of Elementary Gas Reactions) Erratum: 83, 3058 (1979).

105. "Criterion of Minimum State Density in the Transition State Theory of Bimolecular Reactions," B. C. Garrett and D. G. Truhlar, Journal of Chemical Physics 70, 1593-1598 (1979).

106. "Test of Trajectory Calculations Against Quantum Mechanical State-to-State and Thermal Collinear Reaction Rates for H + Cl2 ® HCl + Cl," J. C. Gray, D. G. Truhlar, and M. Baer, Journal of Physical Chemistry83, 1045-1052 (1979). (Don Louis Bunker Memorial Issue)

107. "Generalized Transition State Theory. Classical Mechanical Theory and Applications to Collinear Reactions of Hydrogen Molecules," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry 83, 1052-1079 (1979). (Don Louis Bunker Memorial Issue) Errata: 83, 3058 (1979); 87, 4553 (1983).

108. "SCF Treatment of Charge Polarization Effects in Intermediate-Energy Electron Scattering Calculations with Applications to N2," K. Onda and D. G.Truhlar, Journal of Chemical Physics 70, 1681-1689 (1979).

109. "On the Determination of Born-Oppenheimer Nuclear Motion Wavefunctions Including Complications Due to Conical Intersections and Identical Nuclei," C. A. Mead and D. G. Truhlar, Journal of Chemical Physics 70, 2284-2296 (1979). Erratum: 78, 6344 (1983). This article is reprinted in Geometric Phases in Physics, edited by A. Shapere and F. Wilczek (World Scientific, Singapore, 1989), pp. 90-103.

110. "Monte Carlo Trajectory Study of Ar + H2 Collisions: Master-Equation Simulation of a 4500°K Shock Wave Experiment with Thermal Rotation," D. G. Truhlar, N. C. Blais, J.-C. J. Hajduk, and J. H. Kiefer, Chemical Physics Letters 63, 337-343 (1979).

111. "The Use of Rotationally and Orbitally Adiabatic Basis Functions to Calculate Rotational Excitation Cross Sections for Atom-Molecule Collisions," N. A. Mullaney and D. G. Truhlar, Chemical Physics 39, 91-104 (1979).

112. "Generalized Transition State Theory. Quantum Effects for Collinear Reactions of Hydrogen Molecules," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry 83, 1079-1112 (1979). (Don Louis Bunker Memorial Issue) Errata: 84, 682-686 (1980); 87, 4553-4554 (1983).

113. "Ab Initio SCF Polarizabilities and Electron-Molecule Adiabatic Polarization Potentials. I. H2," D. G. Truhlar, D. A. Dixon, and R. A. Eades, Journal of Physics B 12, 1913-1925 (1979).

114. "Ab Initio SCF Polarizabilities and Electron-Molecule Adiabatic Polarization Potentials. II. Li2," D. A. Dixon, R. A. Eades, and D. G. Truhlar, Journal of Physics B 12, 2741-2753 (1979).

115. "Ab Initio SCF Polarizabilities and Electron-Molecule Adiabatic Polarization Potentials. III. N2," R. A. Eades, D. G. Truhlar, and D. A. Dixon, Physical Review A 20, 867-878 (1979).

116. "Low-Energy Electron-Molecule Scattering: Comparison of Coupled Channel Treatments of e-N2 Scattering at 13.6 eV Using Various Approximations to the Static and Exchange Potentials and an Approximate Polarization Potential," J. R. Rumble and D. G. Truhlar, Journal of Chemical Physics 70, 4101-4107 (1979). Erratum: 72, 3441 (1980).

117. "Calculations of Potential Energy Curves for the Ground States of NaH+ and KH+ and ? States of NaH and KH," C. F. Melius, R. W. Numrich, and D. G. Truhlar, Journal of Physical Chemistry 83, 1221-1227 (1979).

118. "Importance of Quartic Anharmonicity for Bending Partition Functions in Transition-State Theory," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry 83, 1915-1924 (1979).

119. "Rotational Excitation of Hydrogen Molecules in Collisions with Hydrogen Atoms," S. Green and D. G. Truhlar, Astrophysical Journal 231, L101-L013 (1979).

120. "Generalized Transition State Theory. Bond Energy-Bond Order Method for Canonical Variational Calculations with Applications to Hydrogen Atom Transfer Reactions," B. C. Garrett and D. G. Truhlar, Journal of the American Chemical Society 101, 4534-4548 (1979).

121. "Generalized Transition State Theory. Canonical Variational Calculations using the Bond Energy-Bond Order Method for Bimolecular Reactions of Combustion Products," B. C. Garrett and D. G. Truhlar, Journal of the American Chemical Society 101, 5207-5217 (1979).

122. "Detailed Balance in Quasiclassical Trajectory Calculations of Thermal Rate Constants for Chemical Reactions," J. C. Gray, B. C. Garrett, and D. G. Truhlar, Journal of Chemical Physics 70, 5921-5922 (1979).

123. "Effective Potential Approach to Electron-Molecule Scattering Theory," D. G. Truhlar, K. Onda, R. A. Eades, and D. A. Dixon, International Journal of Quantum Chemistry, Symposium 13, 601-632 (1979).

124. "Electron-Molecule Scattering at Intermediate Energy. Centrifugal Dominant Channel Decoupling and the INDOX Polarized SCF Model Applied to N2 at 50 eV," K. Onda and D. G. Truhlar, Journal of Chemical Physics71, 5097-5106 (1979).

125. "State-to-State Cross Sections for Electron Impact on N2. Close Coupling and Polarized Born Calculations for Rotational and Vibrational Excitation and Pure Elastic Scattering at Nonresonant Energies," K. Onda and D. G. Truhlar, Journal of Chemical Physics 71, 5107-5123 (1979).

126. "Reliable Ab Initio Calculation of a Chemical Reaction Rate and a Kinetic Isotope Effect: H + H2 and D + D2," B. C. Garrett and D. G. Truhlar, Proceedings of the National Academy of Sciences, U.S.A. 76, 4755-4759 (1979).

127. "Monte Carlo Trajectory Study of Ar + H2 Collisions: Thermally Averaged Vibrational Transition Rates at 4500°K," J. W. Duff, N. C. Blais, and D. G. Truhlar, Journal of Chemical Physics 71, 4304-4320 (1979).

128. "Semiclassical Tunneling Calculations," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry 83, 2921-2926 (1979).

129. "Investigation of the Assumptions of the Multiple-Scattering Method for Electron-Molecule Scattering Cross Sections," J. R. Rumble and D. G. Truhlar, Journal of Chemical Physics 72, 3206-3210 (1980). Erratum:73, 3022 (1980).

130. "Variational Transition State Theory. Primary Kinetic Isotope Effects for Atom Transfer Reactions," B. C. Garrett and D. G. Truhlar, Journal of the American Chemical Society 102, 2559-2570 (1980).

131. "Quasiclassical Trajectory Studies of Vibrational Enhancement of Collision-Induced Dissociation in Collinear Collisions," J. C. Gray, G. A. Fraser, and D. G. Truhlar, Chemical Physics Letters 68, 359-364 (1979).