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Ab initio molecular orbital studies for compounds of magnesium
Author(s) -
Gardner Peter J.,
Preston Steve R.,
Siertsema Rachel,
Steele Derek
Publication year - 1993
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.540141215
Subject(s) - standard enthalpy of formation , molecular orbital , standard enthalpy change of formation , chemistry , ab initio , enthalpy , magnesium , thermodynamics , computational chemistry , basis set , molecule , density functional theory , physics , organic chemistry
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 Δ H 0 f[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. © John Wiley & Sons, Inc.