Nonadiabatic photodissociation dynamics of ICN in the A(tilde sign) continuum: A semiclassical initial value representation study
- Department of Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
In this paper we investigate the nonadiabatic photodissociation dynamics of ICN in the A(tilde sign) continuum, using a semiclassical initial value representation method which is able to describe electronically nonadiabatic processes through the quantization of the classical electron-nuclear model Hamiltonian of Meyer and Miller [J. Chem. Phys. 70, 3214 (1979)]. We explore the capabilities of this semiclassical technique as applied to studying the ICN absorption spectrum, and the CN rotational distribution, through direct comparison of our semiclassical results with experimental data, and with full quantum mechanical calculations. We find that the Meyer-Miller Hamiltonian, quantized according to the semiclassical prescription, describes the ICN photodissociation dynamics in excellent agreement with full-quantum mechanical calculations. (c) 2000 American Institute of Physics.
- OSTI ID:
- 20215707
- Journal Information:
- Journal of Chemical Physics, Vol. 112, Issue 13; Other Information: PBD: 1 Apr 2000; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Semiclassical molecular dynamics simulations of ultrafast photodissociation dynamics associated with the Chappuis band of ozone
Electronically Nonadiabatic Dynamics via Semiclassical Initial Value Methods