Nonadiabatic Photodissociation Dynamics of ICN in the A Continuum: A Semiclassical Initial Value Representation Study

EDUARDO ANDRES CORONADO; VICTOR S BATISTA; WILLIAM H. MILLER

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Año: 2000 vol. 112 p. 5566 - 5566

0021-9606

In this paper we investigate the nonadiabatic photodissociation dynamics of ICN in the Acontinuum, using a semiclassical initial value representation method which is able to describeelectronically nonadiabatic processes through the quantization of the classical electron?nuclearmodel Hamiltonian of Meyer and Miller (J. Chem. Phys. 70, 3214 ~1979). We explore thecapabilities of this semiclassical technique as applied to studying the ICN absorption spectrum, andthe CN rotational distribution, through direct comparison of our semiclassical results withexperimental data, and with full quantum mechanical calculations. We find that the Meyer?MillerHamiltonian, quantized according to the semiclassical prescription, describes the ICNphotodissociation dynamics in excellent agreement with full-quantum mechanical calculations.