Global dynamical analysis of vibrational manifolds of HOCl and HOBr under anharmonicity and Fermi resonance: the dynamical potential approach

doi:10.1088/1674-1056/19/1/010509

中国物理B ›› 2010, Vol. 19 ›› Issue (1): 10509-010509.doi: 10.1088/1674-1056/19/1/010509

Global dynamical analysis of vibrational manifolds of HOCl and HOBr under anharmonicity and Fermi resonance: the dynamical potential approach

房超, 吴国祯

Molecular and Nano Sciences Laboratory, Department of Physics, Tsinghua University, Beijing 100084, China

收稿日期:2009-05-19 修回日期:2009-06-18 出版日期:2010-01-15 发布日期:2010-01-15
基金资助:
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), and the National Natural Science Foundation of China (Grant No. 20373030).

Global dynamical analysis of vibrational manifolds of HOCl and HOBr under anharmonicity and Fermi resonance: the dynamical potential approach

Fang Chao(房超) and Wu Guo-Zhen(吴国祯)^†

Molecular and Nano Sciences Laboratory, Department of Physics, Tsinghua University, Beijing 100084, China

Received:2009-05-19 Revised:2009-06-18 Online:2010-01-15 Published:2010-01-15
Supported by:
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), and the National Natural Science Foundation of China (Grant No. 20373030).

摘要/Abstract

摘要： The vibrational dynamics of HOCl and HOBr between bending and OCl/OBr stretching coordinates with anharmonicity 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.

Abstract: The vibrational dynamics of HOCl and HOBr between bending and OCl/OBr stretching coordinates with anharmonicity 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.

Key words: HOCl/HOBr, dynamical potential, Fermi coupling, global dynamics

中图分类号: (Anharmonic lattice modes)

63.20.Ry

63.20.Pw (Localized modes)

房超, 吴国祯. Global dynamical analysis of vibrational manifolds of HOCl and HOBr under anharmonicity and Fermi resonance: the dynamical potential approach[J]. 中国物理B, 2010, 19(1): 10509-010509.

Fang Chao(房超) and Wu Guo-Zhen(吴国祯). Global dynamical analysis of vibrational manifolds of HOCl and HOBr under anharmonicity and Fermi resonance: the dynamical potential approach[J]. Chin. Phys. B, 2010, 19(1): 10509-010509.

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Global dynamical analysis of vibrational manifolds of HOCl and HOBr under anharmonicity and Fermi resonance: the dynamical potential approach

Global dynamical analysis of vibrational manifolds of HOCl and HOBr under anharmonicity and Fermi resonance: the dynamical potential approach

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