An ab initio study of the relative stabilities of the isomers of CH2N2 and SiH2N2
Identifieur interne : 002625 ( Main/Exploration ); précédent : 002624; suivant : 002626An ab initio study of the relative stabilities of the isomers of CH2N2 and SiH2N2
Auteurs : Colin Thomson [Royaume-Uni] ; Christopher Glidewell [Royaume-Uni]Source :
- Journal of Computational Chemistry [ 0192-8651 ] ; 1983-03.
Abstract
Ab initio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MH2N2, 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 SiH2 and N2. 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.
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DOI: 10.1002/jcc.540040102
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