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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 |
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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 (νi=0, ji=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.
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Received: 17 June 2021
Revised: 26 July 2021
Accepted manuscript online: 07 August 2021
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PACS:
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34.50.Lf
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(Chemical reactions)
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82.20.Db
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(Transition state theory and statistical theories of rate constants)
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82.20.Pm
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(Rate constants, reaction cross sections, and activation energies)
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| Fund: 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. |
Corresponding Authors:
Feng Gao, Qing-Tian Meng
E-mail: gaofeng@sdau.edu.cn;qtmeng@sdnu.edu.cn
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Cite this article:
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) 2021 Chin. Phys. B 30 123403
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