Geometries and multipole moments of AlH4-, SiH4, PH3, H2S and HCl

被引：11

作者：

Doerksen, RJ

Thakkar, AJ

Koga, T

Hayashi, M

机构：

[1] Univ New Brunswick, Dept Chem, Fredericton, NB E3B 6E2, Canada

[2] Muroran Inst Technol, Dept Appl Chem, Muroran, Hokkaido 0508585, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 488卷

基金：

加拿大自然科学与工程研究理事会;

关键词：

molecular geometry; multipole moments; basis sets; third-period atoms; electron correlation;

D O I：

10.1016/S0166-1280(99)00020-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Second-order Moller-Plesset, perturbation theory geometry optimizations for AlH4-, SiH4, PH3, H2S and HCl are performed with [11s8p2d1f] and [11s8p3d2flg] basis sets of contracted Gaussian-type functions. The electric dipole, quadrupole and octopole moments of these molecules are computed at the predicted equilibrium geometries. The calculated geometries and multipole moments are in fine agreement with previous experimental results and computations of sufficiently high quality, The calculated octopole moments are the only ones available for three of these molecules. (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：217 / 221

页数：5

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