Electronic transitions with quantum trajectories

被引:99
|
作者
Wyatt, RE [1 ]
Lopreore, CL
Parlant, G
机构
[1] Univ Texas, Inst Theoret Chem, Austin, TX 78712 USA
[2] Univ Texas, Dept Chem & Biochem, Austin, TX 78712 USA
[3] Univ Montpellier 2, Lab Struct & Dynam Syst Mol & Solides, UMR 5636, F-34095 Montpellier 05, France
来源
JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 12期
关键词
D O I
10.1063/1.1357203
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
The quantum trajectory method (QTM) is extended to the dynamics of electronic nonadiabiatic collisions. Equations of motion are first derived for the probability density, velocity, and action function for wave packets moving on each of the coupled electronic potential surfaces. These discretized equations are solved in the Lagrangian (moving with the fluid) picture to give the trajectory dynamics of fluid elements evolving on each potential surface. This trajectory method is fully quantum mechanical and does not involve "trajectory surface hopping." The method is applied to nonadiabiatic collision models involving two coupled electronic states. The quantum trajectory results are in excellent agreement with solutions computed (using space-fixed grid methods) directly from the time-dependent Schrodinger equation. (C) 2001 American Institute of Physics.
引用
收藏
页码:5113 / 5116
页数:4
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