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An ab initio study of the relative stabilities of the isomers of CH2N2 and SiH2N2

✍ Scribed by Colin Thomson; Christopher Glidewell

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 645 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040102

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✦ Synopsis

A b inztio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MHzN2, 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 SiHz and Nz. 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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