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

International Journal of Molecular Sciences

Aixing Wang¹  Yibao Liu¹  Chao Fang² 

[1] Fundamental Science on Radioactive Geology and Exploration Technology Laboratory, East China University of Technology, Nanchang 330013, China;Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China;

关键词: HCP;    DCP;    highly excited vibrational state;    phase space;    symmetry of dynamic potentials;   

DOI  :  10.3390/ijms17081280

来源: DOAJ

【 摘 要 】

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 ).

【 授权许可】

Unknown