Study of highly excited vibrational dynamics of HCP integrable system with dynamic potential methods

doi:10.1088/1674-1056/ab593a

中国物理B ›› 2020, Vol. 29 ›› Issue (1): 13101-013101.doi: 10.1088/1674-1056/ab593a

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Study of highly excited vibrational dynamics of HCP integrable system with dynamic potential methods

Aixing Wang(王爱星), Lifeng Sun(孙立风), Chao Fang(房超), Yibao Liu(刘义保)

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 CNNC High Energy Equipment(Tianjin) Co., Ltd, Tianjin 300300, China;
4 Lab for High Technology, Tsinghua University, Beijing 100084, China

收稿日期:2019-07-22 修回日期:2019-11-18 出版日期:2020-01-05 发布日期:2020-01-05
通讯作者: Chao Fang E-mail:fangchao@tsinghua.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11505027 and 11104156), the Open Foundation of Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation (Grant No. JXMS201605), the Science and Technology Project of Education Department of Jiangxi Province in 2016, and the National High Technology Research and Development Program of China (Grant No. 2014AA052701).

Study of highly excited vibrational dynamics of HCP integrable system with dynamic potential methods

Aixing Wang(王爱星)^1,2, Lifeng Sun(孙立风)³, Chao Fang(房超)⁴, Yibao Liu(刘义保)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 CNNC High Energy Equipment(Tianjin) Co., Ltd, Tianjin 300300, China;
4 Lab for High Technology, Tsinghua University, Beijing 100084, China

Received:2019-07-22 Revised:2019-11-18 Online:2020-01-05 Published:2020-01-05
Contact: Chao Fang E-mail:fangchao@tsinghua.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11505027 and 11104156), the Open Foundation of Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation (Grant No. JXMS201605), the Science and Technology Project of Education Department of Jiangxi Province in 2016, and the National High Technology Research and Development Program of China (Grant No. 2014AA052701).

摘要/Abstract

摘要： Highly excited vibrational dynamics of phosphaethyne (HCP) integrable system are investigated based on its dynamic potentials. Taking into consideration the 2:1 Fermi resonance between H-C-P bending vibrational mode and C-P stretching vibrational mode, it is found that the effects of H-C stretching vibrational mode on vibrational dynamic features of the HCP integrable system are significant and regularly vary with Polyad numbers (P number). The geometrical profiles of the dynamic potentials and the corresponding fixed points are sensitive to the variation of H-C stretching vibrational strength when P numbers are small, but are not sensitive when P numbers become larger and the corresponding threshold values become lower. The phase space trajectories of different energy levels in a designated dynamic potential (P=28) were studied and the results indicated that the dynamic potentials govern the various dynamic environments in which the vibrational states lie. Furthermore, action integrals of the energy levels contained in dynamic potential (P=28) were quantitatively analyzed and elucidated. It was determined that the dynamic environments could be identified by the numerical values of the action integrals of trajectories of phase space, which is equivalent with dynamic potentials.

关键词: phosphaethyne (HCP), highly excited vibrational state, fixed point, phase space trajectory

Abstract: Highly excited vibrational dynamics of phosphaethyne (HCP) integrable system are investigated based on its dynamic potentials. Taking into consideration the 2:1 Fermi resonance between H-C-P bending vibrational mode and C-P stretching vibrational mode, it is found that the effects of H-C stretching vibrational mode on vibrational dynamic features of the HCP integrable system are significant and regularly vary with Polyad numbers (P number). The geometrical profiles of the dynamic potentials and the corresponding fixed points are sensitive to the variation of H-C stretching vibrational strength when P numbers are small, but are not sensitive when P numbers become larger and the corresponding threshold values become lower. The phase space trajectories of different energy levels in a designated dynamic potential (P=28) were studied and the results indicated that the dynamic potentials govern the various dynamic environments in which the vibrational states lie. Furthermore, action integrals of the energy levels contained in dynamic potential (P=28) were quantitatively analyzed and elucidated. It was determined that the dynamic environments could be identified by the numerical values of the action integrals of trajectories of phase space, which is equivalent with dynamic potentials.

Key words: phosphaethyne (HCP), highly excited vibrational state, fixed point, phase space trajectory

中图分类号: (Calculations and mathematical techniques in atomic and molecular physics)

31.15.-p

31.50.Df (Potential energy surfaces for excited electronic states) 05.10.Ln (Monte Carlo methods)

王爱星, 孙立风, 房超, 刘义保. Study of highly excited vibrational dynamics of HCP integrable system with dynamic potential methods[J]. 中国物理B, 2020, 29(1): 13101-013101.

Aixing Wang(王爱星), Lifeng Sun(孙立风), Chao Fang(房超), Yibao Liu(刘义保). Study of highly excited vibrational dynamics of HCP integrable system with dynamic potential methods[J]. Chin. Phys. B, 2020, 29(1): 13101-013101.

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Study of highly excited vibrational dynamics of HCP integrable system with dynamic potential methods

Study of highly excited vibrational dynamics of HCP integrable system with dynamic potential methods

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