O+HCl→OH+Cl反应的立体动力学的准经典轨线研究

运用准经典轨线方法, 基于Peterson从头计算势能面对O+HCl→OH+Cl反应的立体动力学性质进行了研究. 讨论了在31.77和51.04 kJ/mol两种碰撞能情况下极化依赖的微分反应截面(2π/σ)(dσ₀₀/dω_t), (2π/σ)(dσ₂₀/dω_t), (2π/σ)(dσ₂₂₊/dω_t)和(2π/σ)(dσ_21-/dω_t)以及描述k-j′两矢量相关和k-k′-j′三矢量相关的分布函数P(θ_r)和P(φ_r). 计算得到的P(θ_r)分布表明, 产物分子的转动角动量j′具有强烈的取向分布, 并且产物转动角动量的取向效应对散射能的变化比较敏感. 而P(φ_r)的分布表明, 产物分子虽然具有沿着y轴的取向效应, 但是没有明显的定向效应.

Quasi-Classical Trajectory Study of Stereodynamics for the O+HCl→OH+Cl Reaction

The stereodynamics of the O+HClOH+Cl chemical reaction were carried out with the quasi-classical trajectory method on Peterson ab initio potential energy surface. Four generalized polarization-depen-dent differential cross sections(2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt) and (2π/σ)(dσ21-/dωt), the P(θr) distributions describing the k-j′ correlation and the dihedral angle distributions P(φr) describing the k-k′-j′ correlation are discussed under two collision energies 31.77 and 51.04 kJ/mol. The distribution of P(θr) shows that the degree of the rotational alignment of the product OH molecule is strong and sensitive to the collision energy. While the distribution of P(φr) indicates that the OH molecule is mainly aligned along y axis and insensitive to the collision energies in the CM frame.