title: The Study of Dynamic Potentials of Highly Excited Vibrational States of DCP: From Case Analysis to Comparative Study with HCP.
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 ).
authors.affiliation: Fundamental Science on Radioactive Geology and Exploration Technology Laboratory, East China University of Technology, Nanchang 330013, China. xingxing_fz@sina.com.|School of Science, East China University of Technology, Nanchang 330013, China. xingxing_fz@sina.com.
authors.forename: Aixing
authors.initials: A
authors.lastname: Wang
authors.affiliation: Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China. fangchao@tsinghua.edu.cn.|Key Laboratory of Advanced Reactor Engineering and Safety of Ministry of Education, Beijing 100084, China. fangchao@tsinghua.edu.cn.|Collaborative Innovation Center of Advanced Nuclear Energy Technology, Beijing 100084, China. fangchao@tsinghua.edu.cn.
authors.forename: Chao
authors.initials: C
authors.lastname: Fang
authors.affiliation: Fundamental Science on Radioactive Geology and Exploration Technology Laboratory, East China University of Technology, Nanchang 330013, China. liuyb01@mails.tsinghua.edu.cn.
authors.forename: Yibao
authors.initials: Y
authors.lastname: Liu
mesh_terms: D003903:Deuterium / Q000737:chemistry*; D013816:Thermodynamics; D014732:Vibration
chemical_list: D003903:Deuterium
keywords: DCP; HCP; highly excited vibrational state; phase space; symmetry of dynamic potentials