THE EVALUATION OF MATRIX-ELEMENTS IN THE ANALYSIS OF ANHARMONIC MOLECULAR VIBRATIONS - OPTIMIZED EXPANSIONS AND QUADRATURES

被引：5

作者：

SCHMIDT, PP

机构：

[1] Office of Naval Research, Arlington, Virginia, 22217-5662

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 53卷 / 06期

关键词：

D O I：

10.1002/qua.560530609

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：

This article presents methods for computing matrix elements with Cartesian Gaussian wave functions of potential energy operators that depend on functions of the form (r - r0)n exp[-a(r - r0)] as well as matrix elements of the class of polynomial many-body potentials developed by Murrell et al. The matrix elements arise in the analyses of anharmonic vibrations in molecules. (C) 1995 John Wiley & Sons, Inc.

引用

页码：663 / 677

页数：15

共 21 条

[1]

[Anonymous], 1986, NUMERICAL RECIPES

[2] ABINITIO CALCULATIONS OF ELECTRONIC AND VIBRATIONAL ENERGIES OF HCO AND HOC [J].