Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction

doi:10.1088/1674-1056/28/6/063401

中国物理B ›› 2019, Vol. 28 ›› Issue (6): 63401-063401.doi: 10.1088/1674-1056/28/6/063401

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

Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction

Yue-Pei Wen(温月佩), Bayaer Buren(布仁巴雅尔), Mao-Du Chen(陈茂笃)

Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams(Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, China

收稿日期:2019-03-21 修回日期:2019-04-03 出版日期:2019-06-05 发布日期:2019-06-05
通讯作者: Mao-Du Chen E-mail:mdchen@dlut.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11774043).

Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction

Yue-Pei Wen(温月佩), Bayaer Buren(布仁巴雅尔), Mao-Du Chen(陈茂笃)

Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams(Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, China

Received:2019-03-21 Revised:2019-04-03 Online:2019-06-05 Published:2019-06-05
Contact: Mao-Du Chen E-mail:mdchen@dlut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11774043).

摘要/Abstract

摘要：

Non-adiabatic dynamical calculations are carried out for the Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction on the diabatic potential energy surfaces of Wang et al. (Sci. Rep. 2018, 8, 17960) by using the time-dependent wave packet method. The state-to-state integral cross sections and differential cross sections of two reaction channels (NaH/NaD+D/H) are calculated for collision energy up to 0.4 eV. The cross section branching ratio indicates that the dominant reaction channel changes from NaD+H to NaH+D when the collision energy is larger than 0.227 eV. The products from two reaction channels both prefer to form in vibrationally cold but rotationally hot states, and they both tend to forward scattering.

关键词: time-dependent wave packet method, non-adiabatic reaction, integral cross section, differential cross section

Abstract:

Key words: time-dependent wave packet method, non-adiabatic reaction, integral cross section, differential cross section

中图分类号: (Chemical reactions)

34.50.Lf

温月佩, 布仁巴雅尔, 陈茂笃. Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction[J]. 中国物理B, 2019, 28(6): 63401-063401.

Yue-Pei Wen(温月佩), Bayaer Buren(布仁巴雅尔), Mao-Du Chen(陈茂笃). Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction[J]. Chin. Phys. B, 2019, 28(6): 63401-063401.

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Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction

Non-adiabatic quantum dynamical studies of Na(3p)+HD(ν=1, j=0)→NaH/NaD+D/H reaction

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