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The valence isomers of (CH) 8 and (SiH) 8 : An ab initio MO study
Author(s) -
Versteeg Uwe,
Koch Wolfram
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540151011
Subject(s) - ab initio , chemistry , valence (chemistry) , computational chemistry , molecular orbital , ab initio quantum chemistry methods , silicon , gaussian orbital , molecule , organic chemistry
The 22 possible valence isomers of the (CH) 8 and (SiH) 8 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. © 1994 by John Wiley & Sons, Inc.