Geometrical decomposition of nonadiabatic interactions to collective coordinates in many-dimensional and many-state mixed fast–slow dynamics

Author:

Takatsuka Kazuo1ORCID

Affiliation:

1. Fukui Institute for Fundamental Chemistry, Kyoto University , 606-8103 Kyoto, Japan

Abstract

In general, for many-dimensional and many-state nonadiabatic dynamics composed of slow and fast modes, we geometrically decompose the nonadiabatic interactions by means of the method of singular value decomposition. Each pair of the left and right singular vectors connecting the slow (nuclear) and fast (electronic) modes gives rise to a one-dimensional collective coordinate, and the sum of them amounts to the total nonadiabatic interaction. The analysis identifies how efficiently the slow modes, thus decomposed, can induce a transition in their fast counterparts. We discuss the notions of nonadiabatic resonance and nonadiabatic chaos in terms of the decomposition.

Funder

Japan Society for the Promotion of Science

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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