Publications: 1990

114. Tonachini, G.; Schlegel, H. B.; Bernardi, F.; Robb, M. A.; MCSCF study of the addition of the ¹D_g oxygen molecule to ethene. J. Am. Chem. Soc. 1990, 112, 483-491.

115. Wolfe, S.; Schlegel, H. B.;On the constitution of dimethylsulfoxide. Gazz. Chim.Ital.,1990, 120, 285-290.

116. Ignacio, E. W.; Schlegel, H. B.;Heats of formation of SiH_mF_n calculated by ab initio molecular orbital methods. J. Chem. Phys. 1990, 92, 5404-5416.

117. Bach, R. D.; Coddens, B. A.; McDouall, J. J. W.; Schlegel, H. B.; Davis, F. A.; The mechanism of oxygen transfer from an oxaziridine to a sulfide and a sulfoxide: a theoretical study. J. Org. Chem. 1990, 55, 3325-3330.

118. Fox, G. L.; Schlegel, H. B.; An ab initio study of the vibrational frequencies and infrared intensities of CH₂F₂. J. Chem. Phys. 1990, 92, 4351-4356.

119. Gonzalez, C.; Schlegel, H. B.; Reaction Path Following in Mass-Weighted Internal Coordinates. J. Phys. Chem., 1990, 94, 5523-5527.

120. Solà, M.; Gonzalez, C.; Tonachini, G.; Schlegel, H. B.; Gradient optimization of polarization exponents in ab initio MO calculations on H₂SO ® HSOH and CH₃SH ® CH₂SH₂. Theor. Chim. Acta, 1990, 77, 281-287.

121. Bach, R. D.; McDouall, J. J. W.; Owensby, A. L.; Schlegel, H. B.; Potential for water catalysis in flavin mediated hydroxylation. A theoretical study. J. Am. Chem. Soc., 1990, 112, 7064-7065.

122. Bach, R. D.; McDouall, J. J. W.; Owensby, A. L.; Schlegel, H. B.; Theoretical study of oxygen atom transfer. The role of electron correlation. J. Am. Chem. Soc., 1990, 112, 7065-7067.

123. Ignacio, E. W.; Schlegel, H. B.;An ab initio study of the structures and heats of formation of SiH_mF_n⁺ (m+n=1-4). J. Phys. Chem., 1990, 94, 7439-7445.

124. Gonzalez, C.; McDouall, J. J. W.; Schlegel, H. B.; An ab initio study of the reactions between methane and the radical species OH, H and ³O. J. Phys. Chem., 1990, 94, 7467-7471.

125. Frisch, M. J.; Head-Gordon, M.; Trucks, G. W.; Foresman, J. B.; Schlegel, H. B.; Raghavachari, K.; Robb. M. A.; 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 90, Gaussian, Inc., Pittsburgh, PA, 1990.