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

International Journal of Molecular Sciences

Aixing Wang²  Lifeng Sun¹  Chao Fang¹ 

[1] Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China; E-Mail:;Engineering Research Center of Nuclear Technology Application (East China Institute of Technology), Ministry of Education, Nanchang 330013, China; E-Mails:

关键词: HOBr;    highly excited vibrational state;    geometrical shape of dynamical potential;    phase space trajectory;   

DOI  :  10.3390/ijms14035250

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.