Nonadiabatic photodissociation dynamics of ICN in the A(tilde sign) continuum: A semiclassical initial value representation study

Journal Article · Sat Apr 01 04:00:00 EST 2000 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.481130· OSTI ID:20215707

Coronado, Eduardo A ^[1]; Batista, Victor S ^[1]; Miller, William H ^[1]

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1. 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, Journal Name: Journal of Chemical Physics Journal Issue: 13 Vol. 112; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
CYANIDES
DISSOCIATION
HAMILTONIAN FUNCTION
IODINE COMPOUNDS
PHOTOLYSIS
SEMICLASSICAL APPROXIMATION
THEORETICAL DATA