PSEUDOPOTENTIAL CALCULATIONS FOR METHYL COMPOUNDS OF ZINC AND MAGNESIUM

被引：29

作者：

KAUPP, M ^{[1
]}

STOLL, H ^{[1
]}

PREUSS, H ^{[1
]}

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,PFAFFENWALDRING 55,W-7000 STUTTGART 80,GERMANY

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 09期

关键词：

D O I：

10.1002/jcc.540110905

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Pseudopotentials and valence basis sets to be used in calculations for organometallic compounds of zinc and magnesium have been tested in calculations for the M(CH3)n (M = Zn, Mg; n = 1,2) molecules. Valence correlation effects are treated at the SDCI and CEPA levels. The capability of a polarization potential on zinc to account for the valence shell contracting effect of core valence correlation is studied. Properties considered are geometries, force constants, Mulliken populations, ionization potentials, atomization, and binding energies. Differences in bonding between the two dimethyl compounds are discussed. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：1029 / 1037

页数：9