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Ab initio molecular orbital studies for compounds of magnesium

✍ Scribed by Peter J. Gardner; Steve R. Preston; Rachel Siertsema; Derek Steele

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
972 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Using a 6‐311G** basis set with estimation of correlation energy at the MP2 level, structural and energetic data for 40 molecular species containing magnesium have been calculated. For about half the species studied, further energetic data were obtained using Pople's G2 method. Enthalpy changes at 298.15 K were obtained for isogyric reactions and standard enthalpies of formation were derived from these. Comparison of the standard enthalpies of formation with the sparse literature data suggests the MP2/6‐311G** standard enthalpies of formation are accurate to Β± 15 kJ mol^βˆ’1^ and the corresponding G2 enthalpies accurate to Β± 10 kJ mol^βˆ’1^. The calculated Ξ”__H__ [MgN, g] revealed a gross error in the currently accepted value for this function. It is intended that these results will be used to parameterize the semiempirical molecular orbital package, MOPAC, for the element magnesium. Β© John Wiley & Sons, Inc.

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