Nuclear wavepackets along quantum paths in nonadiabatic electron wavepacket dynamics

被引：4
|
作者：
Takatsuka, Kazuo [1 ]
机构：
[1] Kyoto Univ, Fukui Inst Fundamental Chem, Sakyou Ku, Kyoto, Japan
来源：
CHEMICAL PHYSICS | 2018年 / 515卷
关键词：
CHARGE SEPARATION; MOLECULAR-DYNAMICS; MANGANESE OXIDES; WAVE-FUNCTION; WATER; MECHANISM; IONIZATION;
D O I：
10.1016/j.chemphys.2018.07.006
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 path-branching theory as a nonadiabatic electron wavepacket theory (Yonehara et al., 2012), in which nonadiabatic electron wavepackets are propagated in time along branching nuclear paths, is extended so that Gaussian nuclear wavepackets are to be evolved in time along the variational quantum paths, which are determined consistently with the electron dynamics.
引用
收藏
页码：52 / 59
页数：8
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