Semiclassical initial value representation for electronically nonadiabatic molecular dynamics

Journal Article · Mon Mar 31 23:00:00 EST 1997 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.473624· OSTI ID:527840

Sun, X; Miller, W H ^[1]

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1. Department of Chemistry, University of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, California 94720 (United States)

The semiclassical initial value representation (SC-IVR), which has recently seen a great deal of interest for treating nuclear dynamics on a single potential energy surface, is generalized to be able to describe electronically nonadiabatic (i.e., multisurface) processes. The essential idea is a quantization of the classical electron-nuclear Hamiltonian of Meyer and Miller [J. Chem. Phys. {bold 70}, 3214 (1979)] within the SC-IVR methodology. Application of the approach to a series of test problems suggested by Tully shows it to provide a good description of electronically nonadiabatic dynamics for a variety of situations. {copyright} {ital 1997 American Institute of Physics.}

• Research Organization: Lawrence Berkeley National Laboratory
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 527840
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 106; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
DYNAMICS
ELECTRONIC STRUCTURE
MOLECULAR DYNAMICS METHOD
POTENTIAL ENERGY
SEMICLASSICAL APPROXIMATION
SURFACE POTENTIAL
SURFACE PROPERTIES