摘要
The vibrational dynamics of HOCl and HOBr between bending and OC1/OBr stretching coordinates with anharmonieity and Fermi coupling is studied with the classical dynamical potential approach. The quantal vibrational dynamics is mostly mapped out by the classical nonlinear variables such as fixed points, except for the state energies, which are quantized. This approach is global in the sense that the focus is on a set of levels instead of individual ones. The dynamics of HOBr is demonstrated to be less complicated. The localized modes along the OCl/OBr stretching coordinates are also shown to have O-Br bonds more prone to dissociation.
The vibrational dynamics of HOCl and HOBr between bending and OC1/OBr stretching coordinates with anharmonieity and Fermi coupling is studied with the classical dynamical potential approach. The quantal vibrational dynamics is mostly mapped out by the classical nonlinear variables such as fixed points, except for the state energies, which are quantized. This approach is global in the sense that the focus is on a set of levels instead of individual ones. The dynamics of HOBr is demonstrated to be less complicated. The localized modes along the OCl/OBr stretching coordinates are also shown to have O-Br bonds more prone to dissociation.
基金
Project supported by the Research Foundation from Ministry of Education of China (Grant No. 306020)
the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20060003050)
the National Natural Science Foundation of China (Grant No. 20373030)
