Exact quantum dynamics study of the H(2S)+SiH+(X1Σ+) reaction on a new potential energy surface of SiH2+(X2A1)

doi:10.1088/1674-1056/ac1b8c

中国物理B ›› 2021, Vol. 30 ›› Issue (12): 123403-123403.doi: 10.1088/1674-1056/ac1b8c

Exact quantum dynamics study of the H(²S)+SiH⁺(X¹Σ⁺) reaction on a new potential energy surface of SiH₂⁺(X²A₁)

Wen-Li Zhao(赵文丽)¹, Rui-Shan Tan(谭瑞山)², Xue-Cheng Cao(曹学成)¹, Feng Gao(高峰)^1,†, and Qing-Tian Meng(孟庆田)^3,‡

1 School of Information Science and Engineering, Shandong Agricultural University, Taian 271018, China;
2 Department of Science, Shandong Jianzhu University, Jinan 250101, China;
3 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

收稿日期:2021-06-17 修回日期:2021-07-26 接受日期:2021-08-07 出版日期:2021-11-15 发布日期:2021-11-30
通讯作者: Feng Gao, Qing-Tian Meng E-mail:gaofeng@sdau.edu.cn;qtmeng@sdnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11674198 and 11804193), the Shandong Provincial Natural Science Foundation of China (Grant No. ZR2019PA012), and the First-class Discipline Construction Foundation of Shandong Agricultural University.

Exact quantum dynamics study of the H(²S)+SiH⁺(X¹Σ⁺) reaction on a new potential energy surface of SiH₂⁺(X²A₁)

Wen-Li Zhao(赵文丽)¹, Rui-Shan Tan(谭瑞山)², Xue-Cheng Cao(曹学成)¹, Feng Gao(高峰)^1,†, and Qing-Tian Meng(孟庆田)^3,‡

1 School of Information Science and Engineering, Shandong Agricultural University, Taian 271018, China;
2 Department of Science, Shandong Jianzhu University, Jinan 250101, China;
3 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Received:2021-06-17 Revised:2021-07-26 Accepted:2021-08-07 Online:2021-11-15 Published:2021-11-30
Contact: Feng Gao, Qing-Tian Meng E-mail:gaofeng@sdau.edu.cn;qtmeng@sdnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11674198 and 11804193), the Shandong Provincial Natural Science Foundation of China (Grant No. ZR2019PA012), and the First-class Discipline Construction Foundation of Shandong Agricultural University.

摘要/Abstract

摘要： Based on a new global potential energy surface of SiH₂⁺(X²A₁), the exact quantum dynamical calculation for the H(²S)+SiH⁺(X¹Σ⁺)→H₂+Si⁺ reaction has been carried out by using the Chebyshev wave packet method. The initial state specified (ν_i=0, j_i=0) probabilities, integral cross sections (ICS) and thermal rate constants of the title reaction are calculated. All partial wave contributions up to J=90 are calculated in exact quantum calculation including the full Coriolis coupling (CC) effect. The dynamical behaviors of probabilities, ICSs and rate constants are found to be in accord with an exothermic reaction without potential barrier. By comparing the probabilities of CC with the corresponding centrifugal sudden (CS) approximation ones, it can be concluded that neglecting CC effect will decrease the collision time, increase the amplitude of oscillation and lead to overestimation or underestimation of the reaction probability. For ICSs and rate constants, it is found that the deviation of CC and CS ICSs is small in the most of collision energy range except for the range of 0 eV-0.05 eV, while the deviation of both rate constants is considerable in the temperature range of 16 K-1000 K.

关键词: Chebyshev wave packet method, reaction probability, integral cross section, rate constant

Abstract: Based on a new global potential energy surface of SiH₂⁺(X²A₁), the exact quantum dynamical calculation for the H(²S)+SiH⁺(X¹Σ⁺)→H₂+Si⁺ reaction has been carried out by using the Chebyshev wave packet method. The initial state specified (ν_i=0, j_i=0) probabilities, integral cross sections (ICS) and thermal rate constants of the title reaction are calculated. All partial wave contributions up to J=90 are calculated in exact quantum calculation including the full Coriolis coupling (CC) effect. The dynamical behaviors of probabilities, ICSs and rate constants are found to be in accord with an exothermic reaction without potential barrier. By comparing the probabilities of CC with the corresponding centrifugal sudden (CS) approximation ones, it can be concluded that neglecting CC effect will decrease the collision time, increase the amplitude of oscillation and lead to overestimation or underestimation of the reaction probability. For ICSs and rate constants, it is found that the deviation of CC and CS ICSs is small in the most of collision energy range except for the range of 0 eV-0.05 eV, while the deviation of both rate constants is considerable in the temperature range of 16 K-1000 K.

Key words: Chebyshev wave packet method, reaction probability, integral cross section, rate constant

中图分类号: (Chemical reactions)

34.50.Lf

82.20.Db (Transition state theory and statistical theories of rate constants) 82.20.Pm (Rate constants, reaction cross sections, and activation energies)

Wen-Li Zhao(赵文丽), Rui-Shan Tan(谭瑞山), Xue-Cheng Cao(曹学成), Feng Gao(高峰), and Qing-Tian Meng(孟庆田). Exact quantum dynamics study of the H(²S)+SiH⁺(X¹Σ⁺) reaction on a new potential energy surface of SiH₂⁺(X²A₁)[J]. 中国物理B, 2021, 30(12): 123403-123403.

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Exact quantum dynamics study of the H(²S)+SiH⁺(X¹Σ⁺) reaction on a new potential energy surface of SiH₂⁺(X²A₁)

Exact quantum dynamics study of the H(²S)+SiH⁺(X¹Σ⁺) reaction on a new potential energy surface of SiH₂⁺(X²A₁)

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