A new global potential energy surface of the ground state of SiH2+ (X2A1) system and dynamics calculations of the Si+ + H2 (v0 = 2, j0 = 0) → SiH+ + H reaction

doi:10.1088/1674-1056/ac7456

中国物理B ›› 2022, Vol. 31 ›› Issue (11): 113101-113101.doi: 10.1088/1674-1056/ac7456

A new global potential energy surface of the ground state of SiH₂⁺ (X²A₁) system and dynamics calculations of the Si⁺ + H₂ (v₀ = 2, j₀ = 0) → SiH⁺ + H reaction

Yong Zhang(张勇)^1,†, Xiugang Guo(郭秀刚)², and Haigang Yang(杨海刚)¹

1 Department of Physics, Tonghua Normal University, Tonghua 134002, China;
2 Weifang University of Science and Technology, Shouguang 262700, China

收稿日期:2022-04-15 修回日期:2022-05-20 接受日期:2022-05-29 出版日期:2022-10-17 发布日期:2022-10-19
通讯作者: Yong Zhang E-mail:victor0536@163.com
基金资助:
Project was supported by Key Projects of Science and Technology in the 13th Five Year Plan of Jilin Provincial Department of Education, China (Grant No. JJKH20200482KJ).

A new global potential energy surface of the ground state of SiH₂⁺ (X²A₁) system and dynamics calculations of the Si⁺ + H₂ (v₀ = 2, j₀ = 0) → SiH⁺ + H reaction

Yong Zhang(张勇)^1,†, Xiugang Guo(郭秀刚)², and Haigang Yang(杨海刚)¹

1 Department of Physics, Tonghua Normal University, Tonghua 134002, China;
2 Weifang University of Science and Technology, Shouguang 262700, China

Received:2022-04-15 Revised:2022-05-20 Accepted:2022-05-29 Online:2022-10-17 Published:2022-10-19
Contact: Yong Zhang E-mail:victor0536@163.com
Supported by:
Project was supported by Key Projects of Science and Technology in the 13th Five Year Plan of Jilin Provincial Department of Education, China (Grant No. JJKH20200482KJ).

摘要/Abstract

摘要： A global potential energy surface (PES) of the ground state of SiH$_{2}^{+}$ system is built by using neural network method based on 18223 ab initio points. The topographic properties of PES are presented and compared with previous theoretical and experimental studies. The results indicate that the spectroscopic parameters obtained from the new PES are in good agreement with the experimental data. In order to further verify the validity of the new PES, a test dynamics calculation of the Si$^{+} +$ H$_{2}$ ($v_0 = 2, j_{0} = 0$) $\to $ H $+$ SiH$^{+}$ reaction has been carried out by using the time-dependent wave packet method. The integral cross sections and rate constants are computed for the title reaction. The reasonable dynamical behavior indicates that the newly constructed PES is suitable for relevant dynamics investigations.

关键词: potential energy surface, integral cross section, rate constant, time-dependent wave packet

Abstract: A global potential energy surface (PES) of the ground state of SiH$_{2}^{+}$ system is built by using neural network method based on 18223 ab initio points. The topographic properties of PES are presented and compared with previous theoretical and experimental studies. The results indicate that the spectroscopic parameters obtained from the new PES are in good agreement with the experimental data. In order to further verify the validity of the new PES, a test dynamics calculation of the Si$^{+} +$ H$_{2}$ ($v_0 = 2, j_{0} = 0$) $\to $ H $+$ SiH$^{+}$ reaction has been carried out by using the time-dependent wave packet method. The integral cross sections and rate constants are computed for the title reaction. The reasonable dynamical behavior indicates that the newly constructed PES is suitable for relevant dynamics investigations.

Key words: potential energy surface, integral cross section, rate constant, time-dependent wave packet

中图分类号: (Potential energy surfaces)

31.50.-x

34.50.Lf (Chemical reactions) 34.50.-s (Scattering of atoms and molecules)

Yong Zhang(张勇), Xiugang Guo(郭秀刚), and Haigang Yang(杨海刚). A new global potential energy surface of the ground state of SiH₂⁺ (X²A₁) system and dynamics calculations of the Si⁺ + H₂ (v₀ = 2, j₀ = 0) → SiH⁺ + H reaction[J]. 中国物理B, 2022, 31(11): 113101-113101.

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A new global potential energy surface of the ground state of SiH₂⁺ (X²A₁) system and dynamics calculations of the Si⁺ + H₂ (v₀ = 2, j₀ = 0) → SiH⁺ + H reaction

A new global potential energy surface of the ground state of SiH₂⁺ (X²A₁) system and dynamics calculations of the Si⁺ + H₂ (v₀ = 2, j₀ = 0) → SiH⁺ + H reaction

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