Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene

被引:67
作者
Barbatti, M
Granucci, G
Persico, M
Lischka, H
机构
[1] Univ Vienna, Inst Theoret Chem & Struct Biol, A-1090 Vienna, Austria
[2] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy
基金
奥地利科学基金会;
关键词
D O I
10.1016/j.cplett.2004.11.069
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
Semiempirical molecular dynamics with surface hopping was employed to investigate the lifetime of excited states of ethylene. Based on previous ab initio multireference configuration interaction results, a complete reparametrization of the AM1 semiempirical parameters was performed. Depending on the initial vertical excitation energy, lifetimes from 105 to 139 fs were found for the V-state decay. Comparison to the pump-probe experiments was performed in order to explain the large differences between the theoretically and experimentally obtained lifetimes. The results show that probe energies of at least 7.4 eV should be employed to ionize the system for geometries close to the conical intersections. (C) 2004 Elsevier B.V. All rights reserved.
引用
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页码:276 / 281
页数:6
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