MULTIDIMENSIONAL VARIATIONAL GAUSSIAN WAVE PACKET DYNAMICS WITH APPLICATION TO PHOTODISSOCIATION SPECTROSCOPY

被引：105

作者：

COALSON, RD ^{[1
]}

KARPLUS, M ^{[1
]}

机构：

[1] HARVARD UNIV,DEPT CHEM,CAMBRIDGE,MA 02138

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 06期

关键词：

D O I：

10.1063/1.458778

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：

The McLachlan variational principle for the time-dependent Schrödinger equation is utilized in conjunction with extant localized Guassian wave packet technology to deduce equations of motion for general multidimensional Gaussians. These equations of motion are characterized by the same simplicity as the local quadratic expansion results of Heller [J. Chem. Phys. 62, 1544 (1975)]. However, the resultant variational wave packet evolution is shown to be an improvement over its local quadratic analog as a tool for computing certain photodissociation spectra. Numerical examples drawn from the Beswick-Jortner model of ICN photodissociation [Chem. Phys. 24, 1 (1977)] are presented. © 1990 American Institute of Physics.

引用

页码：3919 / 3930

页数：12

共 44 条

[1] ABSORPTION LINESHAPES FOR PHOTODISSOCIATION OF POLYATOMIC-MOLECULES [J].