Coupled-channel scattering calculations of ICN(ÖX̃) photodissociation using ab initio potentials

Abstract

We report coupled-channel scattering calculations of the ICN(ÖX̃) photodissociation using the recent ab initio potential energy surfaces, diabatic coupling, and transition moments of Morokuma and co-workers [Y. Amatatsu, S. Yabushita, and K. Morokuma, J. Chem. Phys. 100, 4894 (1994)]. We focus on transitions from the ground electronic state to the coupled 1Π1(5A′) and 3Π0+(4A′) states, the 4A″ component of the 1Π1 state, and to the 3A′ component of the 3Π1 state, for ICN in the ground and first excited bend vibrational states. Total photodissociation cross sections to form I(2P3/2) and I*(2P1/2) are calculated over a large range of energies, and compared to experiment. Rotational distributions, i.e., partial cross sections, for the associated CN fragments are also calculated for numerous energies within the absorption profile, and compared with experiment, and the quasiclassical trajectory calculations of Amatatsu et al.