Continuous configuration time-dependent self-consistent field method for polyatomic quantum dynamical problems

被引：9

作者：

Zhang, DH ^{[1
]}

Bao, WZ

Yang, MH

Lee, SY

机构：

[1] Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China

[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

[3] Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore

[4] Natl Univ Singapore, Dept Chem, Singapore 119260, Singapore

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 09期

关键词：

D O I：

10.1063/1.1869496

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 continuous configuration time-dependent self-consistent field method has been developed to study polyatomic dynamical problems by using the discrete variable representation for the reaction system, and applied to a reaction system coupled to a bath. The method is very efficient because the equations involved are as simple as those in the traditional single configuration approach, and can account for the correlations between the reaction system and bath modes rather well. (C) American Institute of Physics.

引用

页数：4

共 26 条

[1] Quantum scattering calculations on chemical reactions [J].