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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface
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Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface

机译：新分析势能面上He + NeH +反应的量子动力学研究

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摘要

An analytical potential energy surface (PES) for the ground state of the [HeHNe]+ system has been constructed from a set of 19 605 ab initio data points, obtained from coupled cluster singles and doubles with perturbative triples correction calculations and the aug-cc-pVQZ basis set. The PES is based on the many-body expansion form proposed by Aguado and Paniagua (J. Chem. Phys. 1992, 96, 1265), and it has a root-mean-square error of 0.03 kcal/mol. The minimum energy pathways (MEPs) for different Ne?H?He angles are calculated, and it is found that the MEP for 180° (linear) goes through the deepest potential energy well. Preliminary quantum dynamical studies are performed for the He + NeH+ (v = 0?2, j = 0?3) → HeH~+ + Ne reaction in the 0.0?0.5 eV collision energy range. Quantum calculations are carried out using a timedependent wave packet method within the centrifugal sudden approximation. Reaction probabilities exhibit strong oscillatory behavior arising because of the metastable [HeHNe]~+. Vibrational excitation has been found to enhance the reaction cross sections.
机译：[HeHNe] +系统基态的分析势能面（PES）是从一组19605 ab初始数据点构建而成的，这些数据点是从耦合的单项和双项通过扰动三元校正计算和aug-cc获得的-pVQZ基础集。 PES基于Aguado和Paniagua（J. Chem。Phys。1992，96，1265）提出的多体膨胀形式，其均方根误差为0.03 kcal / mol。计算了不同Ne？H？He角的最小能量路径（MEP），发现180°（线性）的MEP穿过了最深的势能井。对He + NeH +（v = 0？2，j = 0？3）→HeH〜+ + Ne反应在0.0〜0.5 eV碰撞能量范围内进行了初步的量子动力学研究。在离心突然逼近内使用时变波包方法进行量子计算。由于亚稳[HeHNe]〜+，反应概率表现出强烈的振荡行为。已经发现振动激发可增强反应截面。

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