Combined electronic and nuclear dynamics in a simple model system
Combined electronic and nuclear dynamics in a simple model system
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DOI：
10.1063/1.1578618
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发表时间：
2003-07-08
影响因子：
4.4
通讯作者：
Engel, V
中科院分区：
文献类型：
--
作者：
Erdmann, M;Marquetand, P;Engel, V
我们研究了Shin和Metiu提出的简单模型系统中电子和核的组合运动[J. Chem. Phys. 102，9285（1995）]。电子-核相互作用能的变化使我们能够研究从绝热非耦合的情况下，绝热近似打破的情况下的过渡。波包计算说明了绝热运动的情况下，在非绝热过渡的电子和核的概率密度的动态变化。利用含时拉普拉斯算子描述了耦合对不同核之间电子密度输运的影响。(C)2003年，美国物理学会。
We investigate the combined electronic and nuclear motion in a simple model system as proposed by Shin and Metiu [J. Chem. Phys. 102, 9285 (1995)]. A variation of the electron-nuclei interaction energy allows us to study the transition from an adiabatically uncoupled situation to the case where the adiabatic approximation breaks down. Wave-packet calculations illustrate the dynamical changes of electronic and nuclear probability densities for the case of an adiabatic motion and during a nonadiabatic transition. The influence of the coupling on the transport of electron density between different nuclei is characterized with the help of time-dependent Laplacians. (C) 2003 American Institute of Physics.