反应物NO的振动激发对反应C(3P)+NO(X2Π)→CO(X1Σ+)+N(2D)立体动力学性质的影响

doi:10.19596/j.cnki.1001-246x.8241

计算物理 ›› 2021, Vol. 38 ›› Issue (2): 224-230.DOI: 10.19596/j.cnki.1001-246x.8241

反应物NO的振动激发对反应C(³P)+NO(X²Π)→CO(X¹Σ⁺)+N(²D)立体动力学性质的影响

马建军, 邹勇

安徽工业大学数理学院, 安徽马鞍山 243002

收稿日期:2020-06-12 修回日期:2020-08-31 发布日期:2021-09-29
作者简介:马建军(1972-),副教授,从事分子反应动力学研究,E-mail:mjjdlut@163.com
基金资助:
安徽高校自然科学研究重点项目（KJ2018A0051）资助

Effect of Vibrational Excitations of NO on Stereodynamics for Reaction C(³P)+NO(X²Π)→CO(X¹Σ⁺)+N(²D)

MA Jianjun, ZOU Yong

School of Mathematics and Physics, Anhui University of Technology, Maanshan, Anhui 243002, China

Received:2020-06-12 Revised:2020-08-31 Published:2021-09-29

摘要/Abstract

摘要： 采用准经典轨线方法研究碰撞能为0.23 eV时，反应物分子NO在不同初始振动态（v=0~3）下发生在两个电子态（²A″和²A'）势能面上反应C（³P）+NO（X²Π）→CO（X¹Σ⁺）+N（²D）的立体动力学性质。计算反应产物的转动角动量矢量分布（P（θ_r）和P（φ_r））以及微分散射截面（P₀₀（ω_t），P₂₀（ω_t））。结果表明：反应物的振动激发对发生在²A'势能面上的反应立体动力学性质影响显著，而对发生在²A″势能面上的反应立体动力学性质影响较小，这可能与两个势能面的构型有关。在两个电子态势能面上发生的反应均受内平面反应机理支配。

关键词: 准经典轨线, 振动激发, 立体动力学

Abstract: Stereodynamic properties of reaction C(³P)+NO(X²Π)→ CO(X¹Σ⁺) +N(²D) in different initial reagent vibrational states(v=0-3) are studied with quasiclassical trajectory method on potential energy surfaces(²A″ and ²A') at a collision energy of 0.23 eV. Angular distributions (P(θ_r),P(φ_r)) and PDDCSs (P₀₀(ω_t),P₂₀(ω_t)) in initial state are shown. It manifests that the vibrational excitation of NO has obvious influence on stereodynamic property of reaction occurring on ²A' PES, while it has weak effect on that occurring on ²A″ PES. It can be ascribed to character of potential energy surface.The reactions on two PESs are mainly governed by the ‘in-plane’ mechanism.

Key words: quasiclassical trajectory, vibrational excitation, stereodynamics

中图分类号:

O561.5

马建军, 邹勇. 反应物NO的振动激发对反应C(³P)+NO(X²Π)→CO(X¹Σ⁺)+N(²D)立体动力学性质的影响[J]. 计算物理, 2021, 38(2): 224-230.

MA Jianjun, ZOU Yong. Effect of Vibrational Excitations of NO on Stereodynamics for Reaction C(³P)+NO(X²Π)→CO(X¹Σ⁺)+N(²D)[J]. Chinese Journal of Computational Physics, 2021, 38(2): 224-230.

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反应物NO的振动激发对反应C(³P)+NO(X²Π)→CO(X¹Σ⁺)+N(²D)立体动力学性质的影响

Effect of Vibrational Excitations of NO on Stereodynamics for Reaction C(³P)+NO(X²Π)→CO(X¹Σ⁺)+N(²D)

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