BEYOND THE TIME-DEPENDENT HARTREE GRID APPROXIMATION FOR CURVE-CROSSING PROBLEMS

被引：32

作者：

CAMPOSMARTINEZ, J ^{[1
]}

WALDECK, JR ^{[1
]}

COALSON, RD ^{[1
]}

机构：

[1] UNIV PITTSBURGH,DEPT CHEM,PITTSBURGH,PA 15260

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 05期

关键词：

D O I：

10.1063/1.461914

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：

A new "configuration-interaction" method is presented which extends the single-surface time-dependent Hartree grid (TDHG) approximation into a formally exact algorithm for obtaining multidimensional quantum wave-packet dynamics on nonradiatively coupled electronic potential surfaces. As a numerical example, photofragmentation cross sections are computed for a two-degree-of-freedom model of direct dissociation. For systems prepared in vibrationally excited states of the ground electronic potential the TDHG approximation fails due to "direct correlation" effects, while our method provides accurate results.

引用

收藏

页码：3613 / 3623

页数：11

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