Publications: 1993

149. Darling, C. L.; Schlegel, H. B.; An ab initio study of the reaction pathways for Si⁺ + SiX₄ (X=F, Cl) J. Phys. Chem. 1993, 97, 1368-1373.

150. Fox, G. L.; Schlegel, H. B.; A curious artifact in the potential energy surface for F + HF abstraction reaction. J. Am. Chem. Soc. 1993, 115, 6870-6876.

151. Schlegel, H. B.; Skancke, P. N.; A theoretical study of the reaction pathways for F^- + H₃SiCHO. J. Am. Chem. Soc. 1993, 115, 10916-24.

152. Schlegel, H. B.; Skancke, A.; Thermochemistry, energy comparisons and conformational analysis of hydrazine, triazane and triaminoammonia. J. Am. Chem. Soc. 1993, 115, 7465-7471.

153. Foresman, J. B.; Schlegel, H. B.; Application of the CI-singles method in predicting the energy, properties and reactivity of molecules in their excited states. in "Recent experimental and computational advances in molecular spectroscopy:", Fausto, R.; Hollas, J. M.; ed., (Kluwer Academic, the Netherlands), NATO-ASI series C 406, 1993, 11-26.

154. Darling, C. L.; Schlegel, H. B.; Heats of formation of SiH_nO and SiH_nO₂ calculated by ab initio molecular orbital methods at the G-2 level of theory. J. Phys. Chem. 1993, 97, 8207-8211.

155. Su, M.- D.; Schlegel, H. B.;Heats of formation of SiH_mCl_n calculated by ab initio molecular orbital methods. J. Phys. Chem. 1993, 97, 8732-8735.

156. Su, M.- D.; Schlegel, H. B.;An ab initio MO study of the thermal decomposition of chlorinated monosilanes SiH_4-nCl_n (n=0-4). J. Phys. Chem. 1993, 97, 9981-9985.

157. Bach, R. D.; Mintcheva, I.; Kronenberg W. J.; Schlegel, H. B.; Torsional barriers in a-ketoamides. Model studies related to the binding site of FK506. J. Org. Chem. 1993, 58, 6135-8.

158. Bach, R. D.; Su, M.- D.; Aldabbagh, E.; Andrés, J. L.; Schlegel, H. B.; A theoretical model for the orientation of carbene insertion into saturated hydrocarbons and the origin of the activation barrier. J. Am. Chem. Soc., 1993, 115, 10237-46.

159 Bach, R. D.; Andrés, J. L.; Schlegel, H. B.; Structure and reactivity of diamidoiron(III) hydroperoxide. The mechanism of oxygen atom transfer to ammonia. J. Am. Chem. Soc. 1993, 115, 8763-69.

160. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andrés, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A.;GAUSSIAN 92/DFT, Gaussian, Inc., Pittsburgh, PA, 1993.

161. Gordon, M. S.; Francisco, J. S.; Schlegel, H. B.; Theoretical investigations of the thermochemistry and thermal decomposition of silanes, halosilanes and alkylsilanes. Advances in Silicon Chemistry 1993, 2, 137-185.

162. Peng, C.; Schlegel, H. B.; Combining synchronous transit and quasi-newton methods for finding transition states. Israeli J. Chem. 1993, 33, 449-54.