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On the direct calculation of the time evolution of excited molecular states in the presence of nonadiabatic interactions

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
34
Issue
1
Identifiers
DOI: 10.1016/0301-0104(78)87109-2
Disciplines
  • Physics

Abstract

Abstract The possibility is explored of calculating the time evolution of a given initial molecular state, in the presence of sufficiently strong nonadiabatic interactions, with a fully quantum-mechanical approach. Two methods are presented. The first one is based on the determination of the molecular eigenstates, with expansion of the nuclear wavefunctions on a Hermite basis. The second method is based on the Padé 1,1 approximation of the time evolution operator and on a finite difference representation of the time-dependent nuclear wavefunctions. Both methods are applied to simple models of a diatomic molecule.

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