DIPOLE AND QUADRUPOLE-MOMENTS OF SMALL MOLECULES - AN AB-INITIO STUDY USING PERTURBATIVELY CORRECTED, MULTIREFERENCE, CONFIGURATION-INTERACTION WAVE-FUNCTIONS

被引：36

作者：

BUNDGEN, P

GREIN, F

THAKKAR, AJ

机构：

[1] Department of Chemistry, University of New Brunswick, Fredericton

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 334卷 / 01期

关键词：

D O I：

10.1016/0166-1280(94)03974-P

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：

An ab initio study of the dipole and quadrupole moments of 17 small molecules, O-2, NO, N-2, CO, HF, HCl, N2O, CO2, OCS, CS2, NH3, C2H2, O-3, SO2, H2O, H2CO and C2H4, is reported. The moments are obtained as expectation values from multi-reference, configuration interaction wave functions corrected perturbatively by the so-called B-k procedure. All the wave functions employ the one-particle Gaussian basis sets of Sadlej that were specifically designed for the calculation of electric properties. The results are in generally good agreement with previous high-quality computations and experiment where available.

引用

页码：7 / 13

页数：7

共 84 条

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