Dynamics of C<sup>+</sup> + H<sub>2</sub> reaction based on a new potential energy surface

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Abstract

The multi-reference interaction method is explicitly dependent on the electron-electron distance, and ACVQZ basis set is used in the ab initiocalculation. The potential energy surface (PES) is fitted by using the permutation invariant polynomial neural network method based on 18222 ab initiopoints. In addition, the topographical features of the PES are compared with available theoretical and experimental data. The results indicate that the present PES is more accurate and can be applied to any type of dynamic study. In order to validate the PES, the dynamic study of the C ⁺+ H ₂→ H + CH ⁺reaction is carried out by using the quasi-classical trajectory method in a collision energy range of 0.4–1.0 eV. The integral cross sections and differential cross sections are calculated and compared with previous theoretical studies. For the integral cross section, the present results are, in general, in good agreement with previous theoretical studies, both of which increase with collision energy increasing. The forward and backward symmetric differential cross sections indicate that the “complex-forming” mechanism plays a dominant role in the reaction.

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Corresponding author:Wang Jie-Min,wangjiemin_1980@163.com

Funds:Project is supported by Natural Science Foundation of Shandong Province, China (Grant No. ZR2021MA076).

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[13]
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[15]
[16]
[17]
[18]
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[23]
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[28]
[29]
[30]
[31]
[32]
[33]
[34]
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[36]
[37]
[38]
[39]
[40]
[41]
[42]

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	r_e/Bohr	ω_e/cm^–1	ω_ex_e/cm^–1	β_e/cm^–1	α_e/cm^–1	D_e/eV
CH⁺(${X}^{1}{{\Sigma } }^{+}$)
本文结果	2.136	2860.31	59.32	14.217	0.501	4.257
理论^[11]	2.136	2853.03	58.52	14.201	0.489	4.252
理论^[25]	2.136	2851.0	58.1	14.199	0.489	4.244
理论^[26]	2.144	2849.03	66.45	14.094	0.490
理论^[17]	2.135	2861.95	59.63	14.311	0.447	4.257
实验^[40]	2.137	2857.56	59.32	14.178	0.495	4.26
H₂(${X}^{1}{{\Sigma } }_{\mathrm{g} }^{+}$)
本文结果	1.401	4407.63	139.43	60.85	3.012	4.751
理论^[17]	1.401	4404.61	126.64	60.861	2.233	4.749
理论^[27]	1.401	4403.60	126.60	60.864	2.232	4.748
理论^[28]	1.403	4395.22	126.12	60.735	2.221	4.748
理论^[29]	1.401	4389.66	121.56	60.826	3.162	4.711
实验^[41]	1.401	4401.21	121.33	60.853	3.062	4.746

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[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
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Vol. 71, Issue 9 - 2022-05-05

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