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Second Row Molecular Orbital Calculations. Geometries, Internal Rotation Barriers, and Dipole Moments of Methylsilane, Disilane, Methyl Mercaptan, and Methyl phosphine
Journal of the American Chemical Society (1974)
  • Mark S. Gordon
  • Loren Neubauer
Abstract

The internal rotation barriers of methylsilane, methyl mercaptan, methylphosphine, and disilane are calculated with and without complete geometry optimization in three different CNDO parametrizations. It is found that Santry's recent reparametrization is most reliable for both geometries and barriers and that geminal and bonded interference interactions are more important than those between vicinal atoms for these molecules. None of the parametrizations give reasonable dipole moments.

Disciplines
Publication Date
September, 1974
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 96 (1974): 5690, doi:10.1021/ja00825a002. Copyright 1974 American Chemical Society.
Citation Information
Mark S. Gordon and Loren Neubauer. "Second Row Molecular Orbital Calculations. Geometries, Internal Rotation Barriers, and Dipole Moments of Methylsilane, Disilane, Methyl Mercaptan, and Methyl phosphine" Journal of the American Chemical Society Vol. 96 Iss. 18 (1974)
Available at: http://works.bepress.com/mark_gordon/17/