Yagi Kiyoshi, Takatsuka Kazuo
Department of Basic Science, Graduate School of Arts and Sciences, University of Tokyo, Komaba, 153-8902 Tokyo, Japan.
J Chem Phys. 2005 Dec 8;123(22):224103. doi: 10.1063/1.2130335.
Dynamics of molecules in an intense laser field is studied in terms of the quantum electronic wave packet coupled with classical nuclear motions. The equations of motion are derived taking a proper account of molecular interactions with the vector potential of a classical electromagnetic field, along with the nonadiabatic interaction due to the breakdown of the Born-Oppenheimer approximation. With the aid of electronic structure calculations, the present method enables us to track, in an ab initio manner, the dynamics of polyatomic molecules in an intense field. Preliminary calculations are carried out for the vibrational state of LiF and a collision of Li+F under an intense laser pulse, which are limited to the domain of no ionization.
基于与经典核运动耦合的量子电子波包，研究了强激光场中分子的动力学。在适当考虑分子与经典电磁场矢量势相互作用的同时，还考虑了由于玻恩 - 奥本海默近似失效引起的非绝热相互作用，从而推导出运动方程。借助电子结构计算，本方法使我们能够以从头算的方式追踪强场中多原子分子的动力学。对LiF的振动态以及强激光脉冲下Li + F的碰撞进行了初步计算，这些计算限于无电离的范围。
