Classical trajectory study of the effects of parent-molecule bending and overall rotation in polyatomic direct photofragmentation. Model ICN + hν → CN + I

Abstract

The classical trajectory method has been used to investigate the effects of parent-molecule bending and overall rotation on product state attributes in the direct photofragmentation of model ICN. Comparisons with previous collinear, rotationless studies indicate that product CN vibrational distributions can be profoundly affected by permitting ICN to bend. Inclusion of ICN overall rotation (in addition to bending) produces CN vibrational distributions essentially identical to those obtained with the inclusion of bending alone. Rotational distributions (for individual CN product vibrational states) indicate substantial CN rotational excitation. As in the case of the vibrational distributions, addition of overall rotation to ICN bending produces little, if any, effect. Additionally, for the energy range investigated, the CN product rotational distributions show no marked qualitative energy dependence.