Publications: 1996
180. Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J.; Using
redundant internal coordinates to optimize equilibrium geometries and
transition states. J. Comput. Chem. 1996, 17, 49-56.
181. Yamamoto, N.; Vreven, T.; Robb, M. A.; Frisch, M. J.; Schlegel, H.
B.; A directderivative MC-SCF procedure Chem.
Phys. Lett. 1996, 250, 373-78.
182. Hase, W. L.; Schlegel, H. B.; Balbyshev, V.; Page, M.; An ab initio
study of the transition state and forward and reverse rate constants for C2H5® H + C2H4. J. Phys.
Chem. 1996, 100, 5354-61.
183. Bach, R. D.; Shobe, D. S.; Schlegel, H. B.; Nagel, C. J.;
Thermochemistry of iron chlorides and their positive and negative ions. J.
Phys. Chem. 1996, 100, 8770-76.
184. Schlegel, H. B.; Baboul, A. G.; Harris, S. J.; Potential surfaces
for unimolecular and bimolecular gas phase reactions of BHmCln
calculated at the G-2 level of theory. J. Phys. Chem. 1996,
100, 9774-79.
185. Bach, R. D.; Schilke, I. L.; Schlegel, H. B.; The energetics of
valence isomerism in the norbornadiene-quadracyclane system. J. Org. Chem. 1996,
61, 4845-47.
186. Baboul, A. G.; Schlegel, H. B.; Structures and energetics of some
simple silicon-phosphorus compounds: SiHmPHn, SiHmPHnSiHo
and (SiH3)3P. An ab initio molecular orbital study. J.
Am. Chem. Soc. 1996, 118, 8444-51.
187. Wittbrodt, J. M.; Schlegel, H. B.; Some reasons not to use spin
projected density functional theory. J. Chem. Phys. 1996,105,
6574-77.
188. Bach, R. D.; Ayala, P. Y.; Schlegel, H. B.; A Reassessment of the
bond dissociation energies of peroxides. An ab initio study. J. Am. Chem.
Soc. 1996, 118, 12758-65.
189. Glukhovtsev, M. N.; Pross, A.; Schlegel, H. B.; Bach, R. D.; Radom,
L.; Gas-Phase identity SN2 reactions of halide anions and methyl
halides with retention of configuration. J. Am. Chem. Soc. 1996,
118, 11258-64.
190.