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An ab initio study of the relative stabilities of the isomers of CH 2 N 2 and SiH 2 N 2
Author(s) -
Thomson Colin,
Glidewell Christopher
Publication year - 1983
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.540040102
Subject(s) - mndo , ab initio , electronic correlation , chemistry , computational chemistry , decomposition , molecule , ab initio quantum chemistry methods , gaussian orbital , organic chemistry
Ab initio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MH 2 N 2 , where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of the silicon compounds, the molecules are predicted to be unstable with respect to decomposition to SiH 2 and N 2 . The inclusion of electron correlation at the MP3 level does not alter the order of the relative stabilities, although the importance of the correlation contribution varies substantially between the different isomers.