Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions

被引：59

作者：

Kato, Tsuyoshi ^{[1
]}

Kono, Hirohiko ^{[2
]}

机构：

[1] Univ Tokyo, Sch Chem, Dept Chem, Bunkyo Ku, Tokyo 1130033, Japan

[2] Tohoku Univ, Grad Sch Sci, Dept Chem, Sendai, Miyagi 9808578, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 18期

关键词：

D O I：

10.1063/1.2912066

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 equations of motion (EOMs) for spin orbitals in the coordinate representation are derived within the framework of the time-dependent multiconfiguration theory developed for electronic dynamics of molecules in intense laser fields. We then tailor the EOMs for diatomic (or linear) molecules to apply the theory to the electronic dynamics of a hydrogen molecule in an intense, near-infrared laser field. Numerical results are presented to demonstrate that the time-dependent numerical multiconfiguration wave function is able to describe the correlated electron motions as well as the ionization processes of a molecule in intense laser fields. (C) 2008 American Institute of Physics.

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页数：8

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