Fukui Institute for Fundamental Chemistry, Kyoto University, 606-8103 Kyoto, Japan.
J Chem Phys. 2022 Dec 28;157(24):244108. doi: 10.1063/5.0131200.
Intra- and inter-molecular electronic energy current is formulated by defining the probability current of electronic energy, called the energy flux. Among vast possible applications to electronic energy transfer phenomena, including chemical reaction dynamics, here we present a first numerical example from highly excited nonadiabatic electron wavepacket dynamics of a boron cluster B.
通过定义电子能量的概率流，即能量通量，推导出了分子内和分子间的电子能量电流。在电子能量转移现象的广泛可能应用中，包括化学反应动力学，我们在这里给出了硼团簇 B 的高激发非绝热电子波包动力学的第一个数值示例。
