Theoretical study of the stereodynamics of the He+HD+ reaction

doi:10.1088/1674-1056/18/1/055

中国物理B ›› 2009, Vol. 18 ›› Issue (1): 339-343.doi: 10.1088/1674-1056/18/1/055

Theoretical study of the stereodynamics of the He+HD⁺ reaction

许文武, 刘新国, 栾仕霞, 孙善书, 张庆刚

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

收稿日期:2008-06-08 修回日期:2008-06-24 出版日期:2009-01-20 发布日期:2009-01-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos 10504017 and 10474060) and the Key Project of Chinese Ministry of Education (Grant No 206093).

Theoretical study of the stereodynamics of the He+HD⁺ reaction

Xu Wen-Wu(许文武), Liu Xin-Guo(刘新国)^†, Luan Shi-Xia(栾仕霞), Sun Shan-Shu(孙善书), and Zhang Qing-Gang(张庆刚)

College of Physics and Electronics, Shandong Normal University, Jinan 250014, China

Received:2008-06-08 Revised:2008-06-24 Online:2009-01-20 Published:2009-01-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos 10504017 and 10474060) and the Key Project of Chinese Ministry of Education (Grant No 206093).

摘要/Abstract

摘要： This paper investigates the stereodynamics of the reaction He+HD⁺ by the quasi-classical trajectory (QCT) method using the most accurate AQUILANTI surface [Aquilanti et al 2000 Mol. Phys. 98 1835]. The distribution P(φ_r) of dihedral angle and the distribution P(θ_r) of angle between κ and j′ have been presented at three different collision energies. Four generalized polarization-dependent differential cross-sections (2π/σ)(dσ₀₀/dω_t), (2π/σ)(dσ₂₀/ dω_t), (2π/σ)(dσ₂₂₊/dω_t),(2π/σ)(dσ_22-/dω_t) are also calculated. Some interesting results are obtained from the comparison of the stereodynamics of the title reaction at different collision energies.

关键词: quasi-classical trajectory method, stereodynamics, polarization-dependent differential cross-section

Abstract: This paper investigates the stereodynamics of the reaction He+HD$^{+ }$ by the quasi-classical trajectory (QCT) method using the most accurate AQUILANTI surface [Aquilanti et al 2000 Mol. Phys. 98 1835]. The distribution $P(\phi _r )$ of dihedral angle and the distribution $P(\theta _r )$ of angle between $ { k}$ and ${{ j}'}$ have been presented at three different collision energies. Four generalized polarization-dependent differential cross-sections $({2\pi } / \sigma ) $d$\sigma _{00} /$d$\omega _t )$, $({2\pi } / \sigma )($d$\sigma _{20} /$d$\omega _t )$, $({2\pi } / \sigma )($d$\sigma _{22 + } /$ d$\omega _t )$, $({2\pi } / \sigma )($d$\sigma _{21 - } /$d$\omega _t )$ are also calculated. Some interesting results are obtained from the comparison of the stereodynamics of the title reaction at different collision energies.

Key words: quasi-classical trajectory method, stereodynamics, polarization-dependent differential cross-section

中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)

82.30.Cf

82.20.Fd (Collision theories; trajectory models)

许文武, 刘新国, 栾仕霞, 孙善书, 张庆刚. Theoretical study of the stereodynamics of the He+HD⁺ reaction[J]. 中国物理B, 2009, 18(1): 339-343.

Xu Wen-Wu(许文武), Liu Xin-Guo(刘新国), Luan Shi-Xia(栾仕霞), Sun Shan-Shu(孙善书), and Zhang Qing-Gang(张庆刚). Theoretical study of the stereodynamics of the He+HD⁺ reaction[J]. Chin. Phys. B, 2009, 18(1): 339-343.

[1]	王伟, 于永江, 赵刚, 杨传路. Effects of collision energy and rotational quantum number on stereodynamics of the reactions: H(²S)+NH(v=0, j=0, 2, 5, 10)→N(⁴S)+H₂[J]. 中国物理B, 2016, 25(8): 83402-083402.
[2]	李永庆, 杨云帆, 于洋, 张永嘉, 马凤才. Energy and rotation-dependent stereodynamics of H(²S) + NH(a¹Δ)→H₂(X¹Σ_g⁺) + N(²D) reaction[J]. 中国物理B, 2016, 25(2): 23401-023401.
[3]	迟晓琳, 赵金峰, 张永嘉, 马凤才, 李永庆. Stereodynamics of the reactions: F+H₂/HD/HT→FH+H/D/T[J]. 中国物理B, 2015, 24(5): 53401-053401.
[4]	解廷献, 张莹莹, 石英, 李泽瑞, 金明星. Quasi-classical trajectory study of collision energy effect on the stereodynamics of H + BrO→O + HBr reaction[J]. , 2015, 24(4): 43402-043402.
[5]	李永庆, 张永嘉, 赵金峰, 赵美玉, 丁勇. Vector correlations study of the reaction N(²D)+ H₂(X¹Σ_g⁺)→NH(a¹Δ)+ H(²S) with different collision energies and reagent vibration excitations[J]. 中国物理B, 2015, 24(11): 113402-113402.
[6]	单广玲, 王美山, 杨传路, 李艳青. Effects of the vibrational and rotational excitation of reagent on the stereodynamics of the reaction S(³P) + H₂→SH + H [J]. 中国物理B, 2014, 23(6): 68201-068201.
[7]	王允辉, 肖传云, 邓开明, 陆瑞锋. Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(²S)+CH(X²Π; v=0, j=1)→C(¹D)+H₂(X¹Σ_g⁺)[J]. 中国物理B, 2014, 23(4): 43401-043401.
[8]	魏强. Stereodynamics study of the H’(²S)+NH(X³∑^-→N(⁴S) +H₂ reaction[J]. 中国物理B, 2014, 23(2): 23401-023401.
[9]	李永庆, 赵金峰, 张永嘉, 迟晓琳, 丁勇, 马凤才. Theoretical study of stereodynamics for the N+H₂/D₂/T₂ reactions[J]. , 2014, 23(12): 123401-123401.
[10]	张莹莹, 李淑娟, 石英, 解廷献, 金明星. Quasi-classical trajectory investigation on the stereodynamics of Li+DF (v=1-6, j=0)→LiF+D reaction[J]. , 2014, 23(12): 123402-123402.
[11]	姚翠霞, 赵广久. Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(¹D)+H₂→OH+H reaction and its isotopic variants (HD, D₂)[J]. 中国物理B, 2013, 22(8): 83403-083403.
[12]	张莹莹, 石英, 解廷献, 金明星, 胡湛. The reagent vibrational excitation effect on the stereodynamics of the reaction O(¹D)+HBr→OH+Br[J]. 中国物理B, 2013, 22(8): 83402-083402.
[13]	徐国亮, 刘培, 刘彦磊, 刘玉芳, 袁伟, 张现周. A theoretical study of the stereodynamics on the abstraction reactions H/D+HS/DS[J]. 中国物理B, 2013, 22(6): 68203-068203.
[14]	赵丹, 楚天舒, 郝策. The stereodynamic properties of the F + HO (v, j)→HF + O reaction on the ¹A' and ³A' potential energy surfaces by quasi-classical trajectory: Initial excitation effect (v =1-3, j = 0 and v = 0, j =1-3)[J]. 中国物理B, 2013, 22(6): 63401-063401.
[15]	郭雅慧, 张凤昀, 马红章. Theoretical study of stereodynamics for the D'+DS(ν = 0,j = 0)→D'D+S abstraction reaction[J]. 中国物理B, 2013, 22(5): 53402-053402.

Theoretical study of the stereodynamics of the He+HD⁺ reaction

Theoretical study of the stereodynamics of the He+HD⁺ reaction

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0