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Int. J. Mol. Sci. 2013, 14(3), 5250-5263; doi:10.3390/ijms14035250

The Study of Dynamical Potentials of Highly Excited Vibrational States of HOBr

1
Engineering Research Center of Nuclear Technology Application (East China Institute of Technology), Ministry of Education, Nanchang 330013, China
2
College of Science, East China Institute of Technology, Nanchang 330013, China
3
Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China
*
Author to whom correspondence should be addressed.
Received: 24 December 2012 / Revised: 31 January 2013 / Accepted: 8 February 2013 / Published: 5 March 2013
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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.
Keywords: HOBr; highly excited vibrational state; geometrical shape of dynamical potential; phase space trajectory HOBr; highly excited vibrational state; geometrical shape of dynamical potential; phase space trajectory
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Wang, A.; Sun, L.; Fang, C.; Liu, Y. The Study of Dynamical Potentials of Highly Excited Vibrational States of HOBr. Int. J. Mol. Sci. 2013, 14, 5250-5263.

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