Basics of the time-dependent wave-packet propagation for photodissociations of polyatomic systems

被引：7

作者：

Baeck, Kyoung Koo ^{[1
]}

机构：

[1] Gangneung Wonju Natl Univ, Dept Chem, Gangwon Do 25457, South Korea

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2016年 / 116卷 / 08期

基金：

新加坡国家研究基金会;

关键词：

photodissociation; nonadiabatic effect; diabatic states; wave packet propagation; kinetic energy operator; MULTIREFERENCE PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; COUPLED-CLUSTER THEORY; CONICAL INTERSECTIONS; SCHRODINGER-EQUATION; MOLECULAR-DYNAMICS; S-1; STATE; MOTION; SPECTRUM; DIABATIZATION;

D O I：

10.1002/qua.25088

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 brief background on the quantum wave-packet propagation method for the study of photodissociation dynamics of polyatomic molecules is summarized as a short tutorial review. The main emphasis is on reasons to use the wave-packet propagation method, followed by a description about basic considerations for practical application of the wave-packet method to polyatomic molecules. The considerations are divided into six steps in the following sequence: (1) prerequisite information for related states, (2) search for critical points, (3) selection of coordinates and kinetic energy operator, (4) potential energy surface, (5) propagation of wave-packet, and (6) analysis of the propagated results. Limitations of the present review and a very brief perspective are given as concluding remarks. (c) 2016 Wiley Periodicals, Inc.

引用

页码：634 / 643

页数：10

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