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Article
Theoretical Study of the Lowest Triplet Potential Energy Surface of Silasilene
Journal of Physical Chemistry (1988)
  • Shiro Koseki
  • Mark S. Gordon
Abstract

Bent silasilene, SiSiH2 (C,, 3A"), which has been reported as a global minimum on the lowest triplet potential energy surface of Si2H2, is found to be higher in energy than planar silasilene (C2v, 3A2) by about 2 kcaljmol at the MP4SDTQ/6-31 ++G(d,p) level, suggesting that triplet silasilene (still the global minimum) must have a planar geometry. Trans-bent HSiSiH (C2h, 3Au) should be the most stable triplet disilyne, instead of the twisted structure reported earlier, while the cis-bent structure (C., 3 A") might be observable.

Disciplines
Publication Date
January, 1988
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 92 (1988): 364, doi:10.1021/j100313a025. Copyright 1988 American Chemical Society.
Citation Information
Shiro Koseki and Mark S. Gordon. "Theoretical Study of the Lowest Triplet Potential Energy Surface of Silasilene" Journal of Physical Chemistry Vol. 92 Iss. 2 (1988)
Available at: http://works.bepress.com/mark_gordon/66/