Ultrafast non-adiabatic dynamics of systems with multiple surface crossings: a test of the Meyer-Miller Hamiltonian with semiclassical initial value representation methods

被引：46

作者：

Coronado, EA ^{[1
]}

Xing, JH ^{[1
]}

Miller, WH ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Kennet S Pitzer Ctr Theoret Chem,Dept Chem, Berkeley, CA 94720 USA

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 349卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(01)01242-8

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：

Three three-state models have been studied to test the capabilities of the Meyer-Miller Hamiltonian studying nonadiabatic photodissociation dynamics, within the framework of the semiclassical initial value representation (SC-IVR). The absorption spectra and the evolution of the electronic populations were calculated using the SC-IVR methodology, and they both show excellent agreement with accurate quantum results. A linearized version (LSC-IVR) was also tested, and it describes the dynamics well for short times but becomes less accurate at longer time, (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：521 / 529

页数：9

共 34 条

[1] Semiclassical molecular dynamics simulations of ultrafast photodissociation dynamics associated with the Chappuis band of ozone [J].