NONZERO TOTAL ANGULAR-MOMENTUM CALCULATIONS OF ROVIBRATIONAL LEVELS FOR TRIATOMIC-MOLECULES USING GENERATOR COORDINATES

被引：6

作者：

PADKJAER, SB

NETO, JJS

LINDERBERG, J

机构：

[1] Department of Chemistry, Aarhus University

来源：

CHEMICAL PHYSICS | 1992年 / 161卷 / 03期

关键词：

D O I：

10.1016/0301-0104(92)80157-Q

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 demonstrate in this paper that the finite-element method can be used in the calculation of accurate rotational and vibrational levels for triatomic systems, and that the formulation of rotational invariance using generator coordinates provides an adequate formalism for the determination of states with total angular momentum greater than zero. Results with several total angular momenta for H3+ on the corrected Meyer, Botschwina and Burton (MBB) surface are presented.

引用

页码：419 / 427

页数：9

共 20 条

[1]

BIEDENHARN LC, 1981, ANGULAR MOMENTUM QUA, P533

[2] INFRARED PREDISSOCIATION SPECTRUM OF THE H-3+ ION [J].