CALCULATION OF THE VIBRATIONAL FREQUENCY AND LINE STRENGTH VERSUS APPLIED FIELD OF CARBON-MONOXIDE

被引：31

作者：

ANDRES, JL

DURAN, M

LLEDOS, A

BERTRAN, J

机构：

[1] Departament de Química, Universitat Autónoma de Barcelona, 08193 Bellaterra, Catalonia

来源：

CHEMICAL PHYSICS | 1991年 / 151卷 / 01期

关键词：

D O I：

10.1016/0301-0104(91)80004-2

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：

Analytic determination of dipole moment derivatives with respect to nuclear displacements (and hence infrared intensities) are discussed for closed-shell wave functions under the influence of an external uniform electric field. The method is applied to the ground state of the CO molecule. The calculated vibrational Stark tuning rate and the effect of the applied field on the line intensity are compared with experimental data.

引用

页码：37 / 43

页数：7

共 34 条

[31] THE ANALYTIC EVALUATION OF 2ND-ORDER MOLLER-PLESSET (MP2) DIPOLE-MOMENT DERIVATIVES [J].