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

共 31 条

[11]

IGELMANN G, 1987, THESIS U STUTTGART

[12] ANALYTIC 2ND DERIVATIVES WITH MODEL POTENTIALS AT SCF AND MP2 LEVELS [J].

JAYATILAKA, D ;

AMOS, RD ;

KOGA, N .

CHEMICAL PHYSICS LETTERS, 1989, 163 (2-3) :151-156

[13]

KAUPP M, IN PRESS

[14] CONFIGURATION INTERACTION CALCULATIONS ON NITROGEN MOLECULE [J].

LANGHOFF, SR ;

DAVIDSON, ER .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :61-72

[15] CONTRACTED GAUSSIAN-BASIS SETS FOR MOLECULAR CALCULATIONS .1. 2ND ROW ATOMS, Z=11-18 [J].

MCLEAN, AD ;

CHANDLER, GS .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10) :5639-5648

[16]

MCMURCHIE L, 1982, PROGRAM MELD

[17] THEORY OF SELF-CONSISTENT ELECTRON PAIRS - ITERATIVE METHOD FOR CORRELATED MANY-ELECTRON WAVEFUNCTIONS [J].

MEYER, W .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (07) :2901-2907

[18] PNO-CI STUDIES OF ELECTRON CORRELATION EFFECTS .1. CONFIGURATION EXPANSION BY MEANS OF NONORTHOGONAL ORBITALS, AND APPLICATION TO GROUND-STATE AND IONIZED STATES OF METHANE [J].

MEYER, W .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (03) :1017-1035

[19] TREATMENT OF INTERSHELL CORRELATION-EFFECTS IN ABINITIO CALCULATIONS BY USE OF CORE POLARIZATION POTENTIALS - METHOD AND APPLICATION TO ALKALI AND ALKALINE-EARTH ATOMS [J].

MULLER, W ;

FLESCH, J ;

MEYER, W .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3297-3310

[20] AN ABINITIO MOLECULAR-ORBITAL STUDY OF THE STRUCTURE AND VIBRATIONAL FREQUENCIES OF CH3MGH [J].

QUELCH, GE ;

HILLIER, IH .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1987, 83 :1637-1642

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