AB-INITIO MOLECULAR-ORBITAL STUDIES FOR COMPOUNDS OF MAGNESIUM

被引：24

作者：

GARDNER, PJ ^{[1
]}

PRESTON, SR ^{[1
]}

SIERTSEMA, R ^{[1
]}

STEELE, D ^{[1
]}

机构：

[1] UNIV LONDON,BEDFORD NEW COLL,EGHAM TW20 0EX,ENGLAND

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 12期

关键词：

D O I：

10.1002/jcc.540141215

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 +/-15 kJ mol-1 and the corresponding G2 enthalpies accurate to +/-10 kJ mol-1. The calculated DELTAH(f)0 [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. (C) 1993 by John Wiley & Sons. Inc

引用

页码：1523 / 1533

页数：11

共 41 条

[1] CORRECTIONS TO MOLECULAR ONE-ELECTRON PROPERTIES USING MOLLER-PLESSET PERTURBATION-THEORY [J].