Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H+ in ground state 12A

doi:10.1088/1674-1056/ab6554

中国物理B ›› 2020, Vol. 29 ›› Issue (2): 23105-023105.doi: 10.1088/1674-1056/ab6554

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

Effect of isotope on state-to-state dynamics for reactive collision reactions O(³P)+H₂⁺→OH⁺+H and O(³P)+H₂⁺→OH+H⁺ in ground state 1²A" and first excited 1²A' potential energy surfaces

Juan Zhao(赵娟), Ting Xu(许婷), Lu-Lu Zhang(张路路), Li-Fei Wang(王立飞)

1 School of Science, Shandong Jiaotong University, Jinan 250357, China;
2 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

收稿日期:2019-11-08 修回日期:2019-12-04 出版日期:2020-02-05 发布日期:2020-02-05
通讯作者: Juan Zhao E-mail:zhaojuan@sdjtu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11504206) and the Shandong Jiaotong University PhD Research Start-up Fund, China.

Effect of isotope on state-to-state dynamics for reactive collision reactions O(³P)+H₂⁺→OH⁺+H and O(³P)+H₂⁺→OH+H⁺ in ground state 1²A" and first excited 1²A' potential energy surfaces

Juan Zhao(赵娟)¹, Ting Xu(许婷)², Lu-Lu Zhang(张路路)¹, Li-Fei Wang(王立飞)¹

1 School of Science, Shandong Jiaotong University, Jinan 250357, China;
2 School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Received:2019-11-08 Revised:2019-12-04 Online:2020-02-05 Published:2020-02-05
Contact: Juan Zhao E-mail:zhaojuan@sdjtu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11504206) and the Shandong Jiaotong University PhD Research Start-up Fund, China.

摘要/Abstract

摘要： We carry out quantum scattering dynamics and quasi-classical trajectory (QCT) calculations for the O+H₂⁺ reactive collision in the ground (1²A') and first excited (1²A') potential energy surface. We calculate the reaction probabilities of O+H₂⁺(v=0,j=0)→OH⁺+H and O+H₂⁺(v=0,j=0)→OH+H⁺ reaction for total angular momentum J=0. The results calculated by QCT are consistent with those from quantum mechanical wave packet. Using the QCT method, we generate in the center-of-mass frame the product state-resolved integral cross-sections (ICSs); two commonly used generalized polarization-dependent differential cross-sections (PDDCSs), (2π/σ)(dσ₀₀/dω_t), (2π/σ)(dσ₂₀/dω_t); and three angular distributions of the product rotational vectors, P(θ_r ), P(φ_r ), and P(θ_r,φ_r). We discuss the influence on the scalar and vector properties of the potential energy surface, the collision energy, and the isotope mass. Since there are deep potential wells in these two potential energy surfaces, their kinetic characteristics are similar to each other and the isotopic effect is not obvious. However, the well depths and configurations of the two potential energy surfaces are different, so the effects of isotopic substitution on the integral cross-section and the rotational polarization of product are different.

关键词: quasi-classical trajectory, state-to-state, isotopic substitution, rotational polarization of product

Abstract: We carry out quantum scattering dynamics and quasi-classical trajectory (QCT) calculations for the O+H₂⁺ reactive collision in the ground (1²A') and first excited (1²A') potential energy surface. We calculate the reaction probabilities of O+H₂⁺(v=0,j=0)→OH⁺+H and O+H₂⁺(v=0,j=0)→OH+H⁺ reaction for total angular momentum J=0. The results calculated by QCT are consistent with those from quantum mechanical wave packet. Using the QCT method, we generate in the center-of-mass frame the product state-resolved integral cross-sections (ICSs); two commonly used generalized polarization-dependent differential cross-sections (PDDCSs), (2π/σ)(dσ₀₀/dω_t), (2π/σ)(dσ₂₀/dω_t); and three angular distributions of the product rotational vectors, P(θ_r ), P(φ_r ), and P(θ_r,φ_r). We discuss the influence on the scalar and vector properties of the potential energy surface, the collision energy, and the isotope mass. Since there are deep potential wells in these two potential energy surfaces, their kinetic characteristics are similar to each other and the isotopic effect is not obvious. However, the well depths and configurations of the two potential energy surfaces are different, so the effects of isotopic substitution on the integral cross-section and the rotational polarization of product are different.

Key words: quasi-classical trajectory, state-to-state, isotopic substitution, rotational polarization of product

中图分类号: (Molecular dynamics and other numerical methods)

31.15.xv

34.50.-s (Scattering of atoms and molecules) 03.67.Lx (Quantum computation architectures and implementations)

赵娟, 许婷, 张路路, 王立飞. Effect of isotope on state-to-state dynamics for reactive collision reactions O(³P)+H₂⁺→OH⁺+H and O(³P)+H₂⁺→OH+H⁺ in ground state 1²A" and first excited 1²A' potential energy surfaces[J]. 中国物理B, 2020, 29(2): 23105-023105.

Juan Zhao(赵娟), Ting Xu(许婷), Lu-Lu Zhang(张路路), Li-Fei Wang(王立飞). Effect of isotope on state-to-state dynamics for reactive collision reactions O(³P)+H₂⁺→OH⁺+H and O(³P)+H₂⁺→OH+H⁺ in ground state 1²A" and first excited 1²A' potential energy surfaces[J]. Chin. Phys. B, 2020, 29(2): 23105-023105.

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Effect of isotope on state-to-state dynamics for reactive collision reactions O(³P)+H₂⁺→OH⁺+H and O(³P)+H₂⁺→OH+H⁺ in ground state 1²A" and first excited 1²A' potential energy surfaces

Effect of isotope on state-to-state dynamics for reactive collision reactions O(³P)+H₂⁺→OH⁺+H and O(³P)+H₂⁺→OH+H⁺ in ground state 1²A" and first excited 1²A' potential energy surfaces

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