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Selected Works of Mark S. Gordon
Article
Relative Energies of Silaethylene and Methylsilylene
Journal of the American Chemical Society (1988)
  • Roger S. Grev, University of Georgia
  • Gustavo E. Scuseria, University of Georgia
  • Andrew C. Scheiner, University of Georgia
  • Henry F. Schaefer, III, University of Georgia
  • Mark S. Gordon
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Abstract

The energy difference between silaethylene (H2Si=CH2) and methylsilylene (SiHMe) has been determined with ab initio quantum chemical techniques. Large basis sets and a variety of methods for the inclusion of electron correlation effects have been employed. In direct contrast to the recent theoretical and experimental results of Shin, Irikura, Beauchamp, and Goddard, which suggested silaethylene was 10 kcaljmol more stable than methylsilylene, we find the energy difference to be nearer 4 kcal/mol.

Disciplines
Publication Date
October, 1988
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 110 (1988): 7337, doi:10.1021/ja00230a010. Copyright 1988 American Chemical Society.
Citation Information
Roger S. Grev, Gustavo E. Scuseria, Andrew C. Scheiner, Henry F. Schaefer, et al.. "Relative Energies of Silaethylene and Methylsilylene" Journal of the American Chemical Society Vol. 110 Iss. 22 (1988)
Available at: http://works.bepress.com/mark_gordon/72/