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Molecules 2017, 22(1), 101; doi:10.3390/molecules22010101

Dynamic Features of the Highly Excited Vibrational States of the HOCl Non-Integrable System Based on the Dynamic Potential and Lyapunov Exponent Approaches

1,2
,
3,4,5,* and 1
1
Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation, East China University of Technology, Nanchang 330013, China
2
School of Science, East China University of Technology, Nanchang 330013, China
3
Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China
4
Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of Education, Beijing 100084, China
5
Collaborative Innovation Center of Advanced Nuclear Energy Technology, Beijing 100084, China
*
Author to whom correspondence should be addressed.
Academic Editor: James W. Gauld
Received: 24 November 2016 / Revised: 29 December 2016 / Accepted: 3 January 2017 / Published: 7 January 2017
(This article belongs to the Section Theoretical Chemistry)
View Full-Text   |   Download PDF [13285 KB, uploaded 7 January 2017]   |  

Abstract

In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance between the H–O stretching and H–O–Cl bending modes accompany the 2:1 Fermi resonance between the O–Cl stretching and H–O–Cl bending modes, it is found that the dynamic potentials of the highly excited vibrational states vary regularly with different Polyad numbers (P numbers). As the P number increases, the dynamic potentials of the H–O stretching mode remain the same, but those of the H–O–Cl bending mode gradually become complex. In order to investigate the chaotic and stable features of the highly excited vibrational states of the HOCl non-integrable system, the Lyapunov exponents of different energy levels lying in the dynamic potentials of the H–O–Cl bending mode (P = 4 and 5) are calculated. It is shown that the Lyapunov exponents of the energy levels staying in the junction of Morse potential and inverse Morse potential are relative large, which indicates the degrees of chaos for these energy levels is relatively high, but the stabilities of the corresponding states are good. These results could be interpreted as the intramolecular vibrational relaxation (IVR) acting strongly via the HOCl bending motion and causing energy transfers among different modes. Based on the previous studies, these conclusions seem to be generally valid to some extent for non-integrable triatomic molecules. View Full-Text
Keywords: HOCl; non-integrable; highly excited vibrational state; dynamic potential; Lyapunov exponent HOCl; non-integrable; highly excited vibrational state; dynamic potential; Lyapunov exponent
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Wang, A.; Fang, C.; Liu, Y. Dynamic Features of the Highly Excited Vibrational States of the HOCl Non-Integrable System Based on the Dynamic Potential and Lyapunov Exponent Approaches. Molecules 2017, 22, 101.

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