Abstract
The vibrational nonlinear dynamics of HOBr in the bending and O–Br stretching coordinates with anharmonicity and Fermi 2:1 coupling are studied with dynamical potentials in this article. The result shows that the H–O stretching vibration mode has significantly different effects on the coupling between the O–Br stretching mode and the H–O–Br bending mode under different Polyad numbers. The dynamical potentials and the corresponding phase space trajectories are obtained when the Polyad number is 27, for instance, and the fixed points in the dynamical potentials of HOBr are shown to govern the various quantal environments in which the vibrational states lie. Furthermore, it is also found that the quantal environments could be identified by the numerical values of action integrals, which is consistent with former research.
Highlights
Atmospheric pollution has caused widespread concern because it has led to a lot of diseases and serious damage to the ecological balance
The highly excited vibrational state is hard to study using the quantum mechanical calculation because of its nonlinear interactions, but it is full of important information
It is well known that the effective Hamiltonians with a single resonant interaction only are completely integrable systems and that the quantization can be done by the quantization of action integrals [16,17]
Summary
Atmospheric pollution has caused widespread concern because it has led to a lot of diseases and serious damage to the ecological balance. The dynamics of bending and OBr stretching vibration of HOBr molecules have already been fully studied, and the main research methods are the first principle calculations or semi-classical methods [2,3,4,5,6,7,8,9]. Fruitful achievements of the research of highly excited vibration have been obtained by semi-classical methods, and some important conclusions provide a way to understand molecular dynamics characteristics [6,7]. The effect of the H–O stretching vibration mode on the O–Br stretching mode and the H–O–Br bending mode under different Polyad numbers will be investigated and the dynamical potentials, including the corresponding phase space trajectories will be studied, which is helpful to understand the dynamics of highly excited vibrational states
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