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.
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页码：521 / 529
页数：9
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