An exact Eckart-embedded kinetic energy operator in Radau coordinates for triatomic molecules

被引：48

作者：

Wei, H ^{[1
]}

Carrington, T ^{[1
]}

机构：

[1] Univ Montreal, Dept Chim, Montreal, PQ H3C 3J7, Canada

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 287卷 / 3-4期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/S0009-2614(98)00186-9

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：

We present exact kinetic energy operators in Radau coordinates for two general families of molecule-fixed frames. The members of one molecule-fixed frame family are distinguished by different values of a parameter f. Special values of f yield the Radau vector-and bisector-embedded kinetic energy operators. The members of the other family of molecule-fixed frames are: all Eckart frames. The members of this family are distinguished by different values of a parameter eta(e). The Coriolis terms of the exact Eckart kinetic energy operator do not depend on eta(e). The exact Eckart embedded Radau kinetic energy operator should be useful for calculating and analysing re-vibrational spectra. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：289 / 300

页数：12

共 31 条

[1]

[Anonymous], 1982, Molecular vibrational-rotational spectra

[2]

[Anonymous], 1985, MOL SPECTROSCOPY MOD

[3]

BACIC Z, 1988, J CHEM PHYS, V89, P947, DOI 10.1063/1.455163

[4] A NON-EMPIRICAL CALCULATION OF THE LOWEST VIBRATIONAL BAND ORIGINS FOR THE CH-2+ RADICAL USING A NOVEL VIBRATIONAL WAVEFUNCTION [J].