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The valence isomers of (CH)8 and (SiH)8: An ab initio MO study

✍ Scribed by Uwe Versteeg; Wolfram Koch

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 902 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540151011

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✦ Synopsis

The 22 possible valence isomers of the (CH), and (SiH), systems have been studied by ab initio molecular orbital calculations at the MP2/6-31G*//6-31G* + ZPE level. Optimized geometries, relative energies, and, for some selected compounds, vibrational frequencies are reported. The systematic differences between the carbon and silicon compounds are analyzed. 0 1994 by John Wiley & Sons, Inc.

'The graph theoretical approach only gives isomers having classical structures. Isomers containing bridged, or Zwitterionic, structures (which might be of particular importance for the silicon compounds) are not accounted for. However, because we are only interested i n species which belong to the a priori classical (XW8 valence isomer family, only such classical structures have been considered i n the present study.

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