Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 157, Issue 24, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0131200
Keywords
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Funding
- JSPS KAKENHI
- [JP20H00373]
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In this paper, the intra- and inter-molecular electronic energy current is investigated by defining the probability current of electronic energy, referred to as energy flux. A numerical example of highly excited nonadiabatic electron wavepacket dynamics of a boron cluster B-12 is presented to demonstrate the potential applications in electronic energy transfer phenomena, including chemical reaction dynamics.
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-12. (c) 2023 Author(s).
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