Publications of Mark S. Gordon as of 5th Apr. 2007
Supplementary Material for selected publications
38. M.S. Gordon,"Excited States and Photochemistry of Saturated Molecules. XIII. The 1B1(1T2) Surface in Silane", Chem.Phys. Lett., 70, 343(1980).
39. M.S. Gordon, "The Isomers of Silacyclopropane", Chem. Phys. Lett., 76,163(1980).
40. M.S. Gordon, "Ring Strain in Cyclopropane, Cyclopropene, Silacyclopropane, and Silacyclopropene", J. Am. Chem. Soc., 102, 7419 (1980).
41. M.S. Gordon, "Ab Initio Study of the Stabilities of Silacyclobutadiene and Silatetrahedrane", J.C.S. Chem. Comm., 1131(1980).
42. J.W. Caldwell and M.S. Gordon,"An Approach to Polyatomic Franci-Condon Integrals. Application to the Photoelectron Spectrum of Water", J. Molec. Spectry., 84, 503(1980).
43. K. Takatsuka and M.S. Gordon, "Expansion Approach to Photodissociation Dynamics. I. Theory", J. Chem. Phys., 74, 5718 (1981).
44. K. Takatsuka and M.S. Gordon, "Expansion Approach to Photodissociation çDynamics. II. Correction Formula for Linewidth and Numerical Examples for HCN", J. Chem. Phys.,74,5724 (1981).
45. K. Takatsuka and M.S. Gordon, "Expansion Approach to Photodissociation Dynamics. III. Effect of Anharmonicity", Chem. Phys. Lett., 78, 328 (1981).
46. M.S. Gordon and R.D. Koob, "Relative Stability of Multiple Bonds to Silicon: An Ab Initio Study of C2SiH4 Isomers", J. Am. Chem. Soc., 103, 2939 (1981).
47. M.S. Gordon and J.A. Pople, "Structure and Stability of a Silicon-Carbon Triple Bond", J.Am. Chem. Soc., 103, 2945 (1981).
48. M.S. Gordon, "Ab Initio Study of the Insertions of CH2 and SiH2 into H2", J.C.S Chem. Comm., 890, 1981.
49. M.S. Gordon, "Potential Energy Surfaces in Excited States of Saturated Molecules", in Potential Energy Surfaces and Dynamics Calculations, D. G. Truhlar, ed., Plenum Press, New York, 1981.
50. M.S. Gordon,"Effects of Polar Substituents on Carbon-Silicon Multiple Bonds", J. Am. Chem. Soc., 104,4352 (1982).
51. M.S. Gordon, "Excited States and Photochemistry of Saturated Molecules. X. Ab Initio Calculations on the Vertical States of Methylsilane", J. Chem. Phys., 76, 3049(1982).
52. M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro, and W.J. Hehre, "Self-Consistent Molecular Orbital Methods. 22. Small Split-Valence Basis Sets for Second Row Elements", J.Am. Chem. Soc., 104, 2797 (1982).
53. M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees, and J.A. Pople,"Self-Consistent Molecular Orbital Methods. XXIII. A Polarization-Type Basis Set for Second Row Elements", J. Chem. Phys., 77, 3654 (1982).
54. D.J. Doyle, S.K. Tokach, M.S. Gordon, and R.D. Koob,"Gas-Phase Photolysis of 2,2-Dimethylbutane, 2,2,3-Trimethylbutane, 2,2,3-Trimethyl-2-silabutane, and 2,2,3,3-Tetramethyl-2-silabutane at 147nm", J. Phys. Chem., 86, 3626(1982).
55. J.W. Caldwell and M.S. Gordon,"Excited States and Photochemistry of Saturated Molecules. 11. Potential Energy Surfaces in Low-Lying States of Ethane", J. Phys. Chem., 86, 4307(1982).
56. J.W. Caldwell and M.S. Gordon,"Excited States and Photochemistry of Saturated Molecules. XII. The Vibrational Structure in the Electronic Spectrum of Ethane", J. Molec. Spectry., 96, 383(1982)
57. M.S. Gordon, "Application of Second Order BWEN Perturbation Theory to Some Simple Reactions", Theoret. Chim. Acta, 62, 563 (1983).
58. M.S. Gordon, P. Boudjouk, and F. Anwari, "Are the Silacyclopentadienyl Anion and the Silacyclopropenyl Cation Aromatic?", J. Am. Chem. Soc., 105, 4972 (1983).
59. M.S. Gordon, D.R. Gano, and J.A. Boatz, "Ab Initio Studies of the Abstraction Reactions XHn + H2 -> XHn+1 + H (X = C,N,Si,P)", J. Am. Chem. Soc., 105, 5771 (1983).
60. F. Anwari and M.S. Gordon, "The Insertion of Singlet Silylene into Ethylene", Isr. J. Chem, 23, 129 (1983).
61. M.S. Gordon and C. George, "A Theoretical Study of Methyl Silanone and Five of Its Isomers", J. Am. Chem. Soc., 106, 609(1984).
62. M.W. Schmidt, S.Yabushita, and M.S. Gordon,"Structure, Bonding, and Internal Rotation in H3PO, H2POH, and HFPOH", J. Phys. Chem., 88, 382(1984).
63. T. Truong, M.S. Gordon, and P.Boudjouk,"Theoretical Studies of Polyvinyl-Substituted Carbenium and Silylenium Ions", Organomet. 3,484 (1984).
64. T.A. Holme, M.S. Gordon, S. Yabushita, and M.W. Schmidt,"Theoretical Studies of Cyclic C2Si2H4 Molecules", Organomet., 3, 583 (1984).
65. M.S. Gordon, J.A. Boatz, and M.W. Schmidt,"Ab Initio Studies of HXYPO and XYPOH Molecules", J. Phys. Chem., 88, 2998 (1984).
66. M.S. Gordon,"Hydrogen Abstractions by Triplet Methylene and Silylene", J. Am. Chem. Soc., 106, 4054 (1984).
67. M.S. Gordon and D.R. Gano, "An Ab Initio Study of the Insertions of Methylene and Silylene in Methane, Silane, and H2", J. Am. Chem. Soc., 106, 5421 (1984)
68. K.K. Baldridge and M.S. Gordon,"Theoretical Studies of Disilabenzenes", J. Organomet. Chem., 271, 369 (1984).
69. K. Raghavachari, J. Chandrasekhar, M.S. Gordon, and K.J. Dykema, "Theoretical Study of Silylene Insertion into N-H, O-H, F-H, P-H, S-H, and Cl-H", J. Am. Chem. Soc., 106, 5853 (1984).
70. M. W. Schmidt and M. S. Gordon, "Electronic Structure of the Phosphoryl and Thiophosphoryl Bonds", J. Am. Chem. Soc., 107, 1922 (1985).
71. M.S. Gordon, "Potential Energy Surfaces in Singlet and Triplet Silylene", Chem. Phys. Lett., 114, 348 (1985).
72. M.W. Schmidt, M.S. Gordon and M. Dupuis, "The Intrinsic Reaction Coordinate and the Internal Rotation Barrier in Silaethylene", J. Am. Chem. Soc., 107, 2585 (1985).
73. M. S. Gordon and P. Boudjouk, "The Molecular and Electronic Structures of Metallospiropentanes", J. Am. Chem. Soc., 107, 1439 (1985).
74. M.W. Schmidt and M.S. Gordon, "Bonding in H3AB Compounds", Can. J. Chem., 63, 1609 (1985)
75. K.J. Dykema, T.N. Truong, and M.S. Gordon, "Studies of Silicon-Phosphorus Bonding", J. Am. Chem. Soc., 107, 4535 (1985).
76. L.P. Davis, L.W. Burggraf, K.K. Baldridge, and M.S. Gordon, "A Theoretical Study of Fluorine Atom and Fluoride Ion Attack on Methane and Silane", J. Am. Chem. Soc., 107, 4415 (1985).
77. S. Yabushita and M.S. Gordon, "Inversion Barriers in NH2X, PH2X, NHXY, and PHXY Species", Chem. Phys. Lett., 117, 321 (1985).
78. M.W. Schmidt and M.S. Gordon, "On the Observability of P8", Inorg. Chem., 24, 4503 (1985).
79. M.W. Schmidt and M.S. Gordon, "Pi Bond Strengths in HP=PH, H2P=P, HP=NH, çand HN=NH", Inorg. Chem., 25, 248 (1986).
80. S. Sakai and M.S. Gordon, "A Theoretical Study of the Reaction H + CH2=SiH2", Chem. Phys. Lett., 123, 105 (1986).
81. M.S. Gordon, Thanh N. Truong, and Elizabeth K. Bonderson, "Potential Primary Pyrolysis Processes for Disilane", J. Am. Chem. Soc., 108, 1421 (1986).
82. T.N. Truong and M.S. Gordon, "Theoretical Studies of the Reactions of H2Si=NH and its Isomer HSiNH2", J. Am. Chem. Soc., 108, 1775 (1986).
83. J.A. Boatz and M.S. Gordon, "A Theoretical Study of Phosphonic Acid and Its Sulfur Analogs", J. Comp. Chem., 7, 306 (1986).
84. M.S. Gordon, D.R. Gano, J.S. Binkley, and M.J. Frisch, "The Thermal Decomposition of Silane", J. Am. Chem. Soc., 108, 2191 (1986).
85. M.S. Gordon, "The Molecular Structure of Silylamine", Chem. Phys. Lett., 126, 451 (1986).
86. T.J. Barton, A. Revis, I.M.T. Davidson, S. Ijadi-Maghsoodi, K.J. Hughes, and M.S. Gordon, "Flash Vacuum Pyrolytic, Kinetic, and Theoretical Studies on the Isomerization of Me2HSiCH2 to Me3Si", J. Am. Chem. Soc., 108, 4022 (1986).
87. M.S. Gordon and D.G. Truhlar, "Scaling of Correlation Energy in Perturbation Theory Calculations of Bond Energies and Barrier Heights", J. Am. Chem. Soc., 108, 5412 (1986).
88. T.N. Truong, M.S. Gordon, and J.A. Pople, "Thermal Decomposition Pathways of Ethane", Chem. Phys. Lett., 130, 245 (1986).
89. M.S. Gordon, "Theoretical Studies of Multiple Bonding in Silicon", in Molecular Structure and Energetics, Vol. 1, J.F. Liebman and A. Greenberg, eds., VCH Publishers, Inc., 1986.
90. M.S. Gordon, L.P. Davis, L.W. Burggraf, and R. Damrauer, "Theoretical Studies of the Reactions XHn -> XHn-1- + H+ and SiH4 + XHn-1- -> [H4SiXHn-1]-", J. Am. Chem. Soc., 108, 7889 (1986).
91. M.S. Gordon and M.W. Schmidt, "Potential Triplet Silylenes", Chem. Phys. Lett.,132, 294 (1986).
92. M.S. Gordon and D.G. Truhlar, "Correlation Balance in Ab Initio Calculations", Int. J. Quantum Chem., 31, 81 (1987).
93. M.S. Gordon, J.A. Boatz, D.R. Gano, and M. Friedrichs, "The Insertion of Methylene into Ethane and Cyclopropane", J. Am. Chem. Soc., 109, 1323 (1987).
94. D.G. Truhlar, R. Steckler, and M.S. Gordon, "Potential Energy Surfaces for Polyatomic Reaction Dynamics", Chem. Rev., 87, 217 (1987).
95. J.A. Boatz, M.W. Schmidt, and M.S. Gordon, "The Ground State Potential Energy Surface for H3PO", J. Phys. Chem., 91, 1743 (1987).
96. M.S. Gordon and D.G. Truhlar, "The Hartree-Fock Potential Energy Surface for F2", Theoret. Chim. Acta, 71, 1 (1987)
97. M.S. Gordon and J. Heitzinger, "Heats of Formation for Third Period Hydrides: Test of an Extended Basis Set", J. Phys. Chem., 91, 2353 (1987).
98. S. Koseki and M.S. Gordon, "The Potential Energy Surfaces for Three States of Silylene", J. Molec. Spectrosc., 123, 392 (1987).
99. K.K. Baldridge, M.S. Gordon, and D.E. Johnson, "Thermal Decomposition Pathways of Methanethiol and Ethanethiol", J. Phys. Chem., 91, 4145 (1987).
100. M.W. Schmidt, P. Truong, and M.S. Gordon, "Pi Bonds in Second and Third Period Elements", J. Am. Chem. Soc., 109, 5217 (1987).
101. K.K. Baldridge, J.A. Boatz, S. Koseki, and M.S. Gordon, "Theoretical Studies of Silicon Chemistry", Ann. Rev. Phys. Chem., 38, 211 (1987).
102. M.S. Gordon and D. Bartol, "The Molecular and Electronic Structure of Si3H6", J. Am. Chem. Soc., J. Am. Chem. Soc., 109, 5948 (1987).
103. G.W. Schriver, M.J. Fink, and M.S. Gordon, "Ab Initio Calculations on Some C3SiH4 Isomers", Organomet., 6, 1977 (1987).
104. M.S. Gordon and T.N. Truong, "Potential Primary Pyrolysis Processes of Methylsilane, Chem. Phys. Lett., 142, 110 (1987).
105. K.K. Baldridge and M.S. Gordon, "Substituted Silabenzenes", Organomet., 7, 144 (1988).
106. J.A. Boatz, M.S. Gordon, and R.L. Hilderbrandt, "Structure and Bonding in Cycloalkanes and Silacycloalkanes", J. Am. Chem. Soc., 110, 352 (1988).
107. S. Koseki and M.S. Gordon, "The Lowest Triplet Potential Energy Surface of Si2H2", J. Phys. Chem., 92, 364 (1988).
108. B.C. Garrett, M. Redmon, R. Steckler, D.G. Truhlar, K.K. Baldridge, D. Bartol, M.W. Schmidt, and M.S. Gordon, "Algorithms and Accuracy Requirements for Computing Reaction Paths by the Method of Steepest Descent", J. Phys. Chem., 92, 1476 (1988).
109. L.P. Davis, L.W. Burggraf, and M.S. Gordon, "A Theoretical Study of the Decomposition of Five-Coordinate Silicon Anions", J. Am. Chem. Soc., 110, 3056 (1988).
110.K.K. Baldridge and M.S. Gordon, "Potentially Aromatic Metallocycles", J. Am. Chem. Soc., 110, 4024 (1988).
111. M.S. Gordon, "The Electronic and Molecular Structure of Silyl Nitrene", Chem. Phys. Lett., 146, 148 (1988).
112. J.A. Boatz and M.S. Gordon, "Theoretical Studies of Silabicyclobutanes SinC4-nH4 and Silacyclobutenes", J. Phys. Chem., 92, 3037 (1988).
113. R. Damrauer, L.W. Burggraf, L.P. Davis, and M.S. Gordon, Gas Phase and Computational Studies of Pentacoordinated Silicon", J. Am. Chem. Soc., 110, 6601 (1988).
114.R.S. Grev, G.E. Scuseria, A.C. Scheiner, H.F. Schaefer III, and M.S.Gordon, "On the Relative Energies of Silaethylene and Methylsilylene", J. Am. Chem. Soc., 110, 7337 (1988).
115.S. Sakai, M.S. Gordon, and K.D. Jordan, "The Potential Energy Surfaces for the Reactions Si + H2O", J. Phys. Chem., 92, 7053 (1988).
116.M.S. Gordon, J.A. Boatz, and R. Walsh, "Heats of Formation of Alkylsilanes", J. Phys. Chem., 93, 1584 (1989).
117.S. Koseki and M.S. Gordon, "Intrinsic Reaction Coordinate Calculations for Very Flat Potential Energy Surfaces. Application to Singlet Si2H2 Isomerization", J. Phys. Chem., 93, 118 (1989).
118.S. Sakai and M.S. Gordon, "The Reactions of Atomic Carbon and Silicon with Methane and Silane", J. Phys. Chem., 93, 1884 (1989).
119.J.A. Boatz and M.S. Gordon, "Decomposition of Normal Coordinate Vibrational Frequencies", J. Phys. Chem., 93, 1819 (1989).
120. J.A. Boatz and M.S. Gordon, "The Molecular and Electronic Structure of Three-Membered Rings X-YH2-YH2 (X = CH2, NH, O, SiH2, PH, S; Y = C, Si), J. Phys. Chem., 93, 3025 (1989).
121.M.S. Gordon, M.W. Schmidt, and S. Koseki, "The Molecular and Electronic Structure of Allene-Like X=Y=X Compounds", Inorg. Chem., 28, 2161 (1989).
122.R. West, S. Zigler, and M.S. Gordon, "The Molecular Structure of Two Silaazides", Organomet., 8, 1656 (1989).
123. T.N. Truong, D.G. Truhlar, R. Steckler, K.K. Baldridge, and M.S. Gordon, "Transition State Structure, Barrier Height, and Vibrational Frequencies for the Reaction Cl + CH4 -> CH3 + HCl, J. Chem. Phys., 90, 7137 (1989).
124. J.A. Boatz and M.S. Gordon, "Analysis of the Vibrational Frequencies Along the CH3 + H2 -> CH4 + H Reaction Path", J. Phys. Chem., 93, 5774 (1989).
125.M.G. Steinmetz, B.S. Udayakumar, and M.S. Gordon, "Mechanistic Studies of the Far UV Photochemical Ring Opening and Cleavage Reactions of 1,1-Dimethyl-1-silacyclobut-2-ene", Organomet., 8, 530 (1989).
126. L.P. Davis, L.W. Burggraf, and M.S. Gordon, "Theoretical Studies of Hypervalent Silicon", Topics Phys. Organomet. Chem., 3, 75 (1989).
127. J.A. Boatz and M.S. Gordon, "Bond Stretch Isomerism in Silabicyclobutanes", J. Phys. Chem., 93, 2888 (1989).
128. K.K. Baldridge, M.S. Gordon, D.G. Truhlar, and R. Steckler, "Ab Initio Reaction Paths and Direct Dynamics Calculations", J. Phys. Chem., 93, 5107 (1989).
129. J.A. Boatz and M.S. Gordon, "Predicted Heats of Formation of Methylsilylene and Dimethylsilylene", Organomet., 8, 1978 (1989).
130. M.S. Gordon, K.K. Baldridge, D. Bernholdt, and R.J. Bartlett, "The Transition State Structure and Barrier Heights for the Reaction O(3P) + HCl -> OH + Cl", Chem. Phys. Lett., 158, 189 (1989).
131. M.S. Gordon, L.P. Davis, and L.W. Burggraf, "The Structure and Stability of Neutral Pentacoordinated Silicon Compounds", Chem. Phys. Lett., 163, 371 (1989).
132. M.S. Gordon, D.E. Volk, and D.R. Gano, "Substituent Effects on the Gas Phase Acidity of Silane", J. Am. Chem. Soc., 111, 9273 (1989).
133. M.S. Gordon, K.A. Nguyen, and D.G. Truhlar, "Scaling All Correlation for Third Period Elements", Chem. Phys. Lett., 93, 7356 (1989).