Publications: 1985-89

78.   Schlegel, H. B.; Sosa, C.; SiH2 + SiH3F ® Si2H5F. An ab initio study of silylene insertion into a silicon fluorine bond. J. Phys. Chem., 1985, 89, 537-541.

79.   Mitchell, D. J.; Schlegel, H. B.; Shaik, S. S.; Wolfe, S.; Relationships between geometries and energies of identity SN2 transition states: the dominant role of the distortion energy and its origin. Can. J. Chem., 1985, 63, 1642-1648.

80.   Bach, R. D.; Wolber, G. J.; Schlegel, H. B.; The origin of barriers to thermally allowed six-electron pericylcic reactions.The effects of HOMO-LUMO interactions on the trimerization of acetylene. J. Am. Chem. Soc., 1985, 107, 2837-2841.

81.   Bernardi, F.; Bottoni, A.; Robb, M. A.; Schlegel, H. B.; Tonachini, G.; An MC-SCF Study of the thermal cycloaddition of two ethylenes. J. Am. Chem. Soc., 1985, 107, 2260-2265.

82.   Schlegel, H. B.; Potential energy curves using unrestricted Møller-Plesset perturbation theory with spin annihilation. J. Chem. Phys., 1986, 84, 4530-4534.

83.   Sosa, C.; Schlegel, H. B.; Ab initio calculations on the barrier heights for hydrogen atom addition to ethylene and formaldehyde. The importance of spin projection. Int. J. Quantum Chem., 1986, 29, 1001-1015, 30, 155-156.

84.   Tonachini, G.; Schlegel, H. B.; Bernardi, F.; Robb, M. A.; The addition of 1Dg oxygen molecule and ethene to give dioxetane: an MCSCF study and characterization of some previously proposed pathways. Theochem., 1986, 138, 221-227.

85.   Ignacio, E. W.; Schlegel, H. B.; Bicerano, J.; Ab initio calculations on (SiH3)2F+: stability in the gas phase and a model for bridging fluorine atom in ion-implanted amorphous silicon. Chem. Phys. Lett., 1986, 127, 367-373.

86.   Bicerano, J.; Keem, J. E.; Schlegel, H. B.; Theoretical studies of hydrogen storage in binary Ti-Ni, Ti-Cu and Ti-Fe alloys.Theor. Chim. Acta , 1986, 70, 265-296.

87.   Frisch, M.J.; Binkley, J. S.; DeFrees, D. J.; Raghavachari, K.; Schlegel, H. B.; Whiteside, R. A.;Fox, D. J.; Martin, R. L.; Fulder, E. M.; Melius, C. F.; Kahn, L. R.; Stewart, J. J. P.; Bobrowicz, F. W.; Pople, J. A.; GAUSSIAN 86, Carnegie-Mellon Chemistry Publishing Unit, Pittsburgh, PA, 1986.

88.   Pinto, B. M.; Schlegel, H. B.; Wolfe, S.; Bond angle variations in XCY fragments and their relation to the anomeric effect. Can. J. Chem. 1987, 65, 1658-1662.

89.   Schlegel, H. B.; Optimization of equilibrium geometries and transition structures. Adv. Chem. Phys., 1987, 67, 249-286.

90.   Tonachini, G,; Schlegel, H. B.; Hartree-Fock derivatives with respect to basis set exponents. Integral derivatives using Rys polynomials. J. Chem. Phys.1987, 87, 514-519.

91.   DeFrees, D. J.; Raghavachari, K.; Schlegel, H. B.; Pople, J. A.; Schleyer, P. v. R.; Binary association complexes of LiH, BeH2, and BH3.Relative isomer stabilities and barrier heights for their interconversion: energy barriers in the dimerization reactions. J. Phys. Chem., 1987, 91, 1857-1864.

92.   Sosa, C.; Schlegel, H. B.; Calculated barrier heights for OH + C2H2 and OH + C2H4 using unrestricted Møller-Plesset perturbation theory with spin annihilation. J. Am. Chem. Soc.1987, 109, 4193-4198.

93.   Sosa, C.; Schlegel, H. B.; An ab initio study of the reaction pathways for OH + C2H4® HOCH2CH2® products. J. Am. Chem. Soc.1987, 109, 7007-7015.

94.   Illies, A. J.; McKee, M. L.; Schlegel, H. B.; Ab initio study of the CO2 dimer and the CO2 ion complexes, (CO2)2+ and (CO2)3+. J. Phys. Chem. 1987, 91, 3489-3494.

95.   Maccagnani, G.; Schlegel, H. B.; Tonachini, G.; An ab initio theoretical study of the base-induced ring opening of ethene episulphoxide. J. Org. Chem. 1987, 52, 4961-4966.

96.   Sosa, C.; Schlegel, H. B.; A theoretical study of the infrared vibrational intensities of CH3F. J. Chem. Phys. 1987, 86, 6937-6945.

97.   McDouall, J. J. W.; Robb, M. A.; Niazi, U.; Bernardi, F.;Schlegel, H. B.; An MCSCF study of the mechanisms for 1,3 dipolar cycloadditions.J. Am. Chem. Soc. 1987, 109, 4642-4648.

98.   Sosa, C.; Schlegel, H. B.; Ab initio calculations on H + C2H2® C2H3 using unrestricted Møller-Plesset perturbation theory with spin projection. Int. J. Quantum Chem. Quantum Chem. Symp. 1987, 21, 267-282.

99.   Shaik, S. S.; Schlegel, H. B.; Wolfe, S.; Transition state geometries and the magnitudes of SN2 barriers:A theoretical study. J. Chem. Soc. Chem. Comm., 1988, 1322-1323.

100.  Schlegel, H. B.; Møller-Plesset perturbation theory with spin projection. J. Phys. Chem.1988, 92, 3075-3078.

101.  Schlegel, H. B.; Sosa, C.; Ab initio calculations on F + H2® HF + H and OH + H2® H2O + H using unrestricted Møller-Plesset perturbation theory with spin projection. Chem. Phys. Lett.1988, 145, 329-333.

102.  Francisco, J. S.; Schlegel, H. B.; Photodissociation dynamics of ethylsilane: ab initio and RRKM study. J. Chem. Phys.1988, 88, 3736-3746.

103.  Tonachini, G.; Bernardi, F.; Schlegel, H. B.; Stirling, C. J. M.; An ab initio theoretical study of the eliminative ring fission in cyclopropylcarbinyl and cyclobutylcarbinyl anions. J. Chem. Soc. Perkin 21988, 705-709.

104.  Bernardi, F.; Bottoni, A.; Olivucci, M.; Robb, M. A.; Schlegel, H. B.; Tonachini, G.; Do supra-antara paths really exist for 2+2 cycloaddition reactions?Analytical computation of MC-SCF hessians for transition states of C2H4 with C2H4, singlet O2, and ketene. J. Am. Chem. Soc. 1988, 110, 5993-5995.

105.  Frisch, M.J.; Head-Gordon, M.; Schlegel, H. B.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; DeFrees, D. J.; Fox, D. J.; Whiteside, R. A.; Seeger, R.; Melius, C. F.; Baker, J.; Martin, R.; Kahn, L. R.; Stewart, J. J. P.; Fulder, E. M.; Topiol, S.; Pople, J. A.; GAUSSIAN 88, Gaussian, Inc., Pittsburgh, PA, 1988.

106.  Gonzalez, C.; Schlegel, H. B.; An improved algorithm for reaction path following. J. Chem. Phys. 1989, 90, 2154-2161.

107.  Gonzalez, C.; Sosa, C.; Schlegel, H. B.; Ab initio study of the addition reaction of the methyl radical to ethylene and formaldehyde. J. Phys. Chem. 1989, 93, 2435-2440, 8388.

108.  Bach, R. D.; McDouall, J. J. W.; Schlegel, H. B.; Wolber, G. J.; Electronic factors influencing the activation barrier of the Diels-Alder reaction. An ab initio study. J. Org. Chem. 1989, 54, 2931-2935.

109.  McDouall, J. J. W.; Schlegel, H. B.; Francisco, J. S.; A theoretical study of the primary dissociation paths of ethynylsilane. J. Am. Chem. Soc. 1989, 111, 4622-4627.

110.  Gonzalez, C.; Schlegel, H. B.; Francisco, J. S.; Multiple pathways of the direct formation of SiH2 from the photodissociation of ethylsilane. Mol. Phys. 1989, 66, 859-862.

111.  McDouall, J. J. W.; Schlegel, H. B.; Analytical gradients for UHF and UMP2 energies with single spin annihilation. J. Chem. Phys. 1989, 90, 2363-2369.

112.  Schlegel, H. B.; Analytical second derivatives of two electron integrals over s and p Cartesian gaussians. J. Chem. Phys. 1989, 90, 5630-5634.

113.  Schlegel, H. B.; Some practical suggestions for optimizing geometries and locating transition states. in "New Theoretical Concepts for Understanding Organic Reactions", Bertrán, J.; ed., (Kluwer Academic, the Netherlands), NATO-ASI series C 267,.1989, pg 33-53.