Nuclear wavepackets along quantum paths in nonadiabatic electron wavepacket dynamics

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 pa...

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Bibliographic Details
Published in:Chemical physics 2018-11, Vol.515, p.52-59
Main Author: Takatsuka, Kazuo
Format: Article
Language:English
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Summary: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.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2018.07.006