Issue 10, 1990

Time-dependent quantum dynamics of molecular photofragmentation processes

Abstract

The time-dependent quantum-mechanical description of molecular photodissociation processes is briefly reviewed. A new easily implementable method for the calculation of partial cross-sections to produce specific fragment quantum states is presented. The equivalence of the partial cross-sections calculated using these time-dependent quantum-mechanical methods to those calculated using standard time-independent quantum theory is explicitly demonstrated. Sample calculations using a model potential-energy surface for a system having physical parameters corresponding to the H2S molecule are presented. The power of the method is clearly demonstrated by explicitly showing, for this model system, how a single time-dependent calculation yields the partial photodissociation cross-sections for all photon energies. We furthermore point out the suitability of modern parallel computing techniques in connection with such methods.

Article information

Article type
Paper

J. Chem. Soc., Faraday Trans., 1990,86, 1741-1749

Time-dependent quantum dynamics of molecular photofragmentation processes

G. G. Balint-Kurti, R. N. Dixon and C. C. Marston, J. Chem. Soc., Faraday Trans., 1990, 86, 1741 DOI: 10.1039/FT9908601741

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