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Int. J. Mol. Sci. 2016, 17(8), 1280; doi:10.3390/ijms17081280

The Study of Dynamic Potentials of Highly Excited Vibrational States of DCP: From Case Analysis to Comparative Study with HCP

1,2
,
3,4,5,* and 1
1
Fundamental Science on Radioactive Geology and Exploration Technology Laboratory, 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: Stephan P. A. Sauer
Received: 17 July 2016 / Revised: 22 July 2016 / Accepted: 27 July 2016 / Published: 22 August 2016
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
View Full-Text   |   Download PDF [13893 KB, uploaded 22 August 2016]   |  

Abstract

The dynamic potentials of highly excited vibrational states of deuterated phosphaethyne (DCP) in the D–C and C–P stretching coordinates with anharmonicity and Fermi coupling are studied in this article and the results show that the D-C-P bending vibration mode has weak effects on D–C and C–P stretching modes under different Polyad numbers (P number). Furthermore, the dynamic potentials and the corresponding phase space trajectories of DCP are given, as an example, in the case of P = 30. In the end, a comparative study between deuterated phosphaethyne (DCP) and phosphaethyne (HCP) with dynamic potential is done, and it is elucidated that the uncoupled mode makes the original horizontal reversed symmetry breaking between the dynamic potential of HCP ( q 3 ) and DCP ( q 1 ), but has little effect on the vertical reversed symmetry, between the dynamic potential of HCP ( q 2 ) and DCP ( q 3 ). View Full-Text
Keywords: HCP; DCP; highly excited vibrational state; phase space; symmetry of dynamic potentials HCP; DCP; highly excited vibrational state; phase space; symmetry of dynamic potentials
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Wang, A.; Fang, C.; Liu, Y. The Study of Dynamic Potentials of Highly Excited Vibrational States of DCP: From Case Analysis to Comparative Study with HCP. Int. J. Mol. Sci. 2016, 17, 1280.

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