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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Influence of reagent rotation on (H-, D-2) and (D-, H-2) collisions: A quantum mechanical study
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Influence of reagent rotation on (H-, D-2) and (D-, H-2) collisions: A quantum mechanical study

机译：试剂旋转对（H-，D-2）和（D-，H-2）碰撞的影响：量子力学研究

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摘要

Time-independent quantum mechanical (TIQM) approach (helicity basis truncated at k = 2) has been used for computing differential and integral cross sections for the exchange reaction H- + D-2 (nu = 0, j = 0-4) -> HD + D- and D- + H-2 (nu = 0, j = 0-3) -> HD + H- in three dimensions on an accurate ab initio potential energy surface. It is shown that the j- weighted differential reaction cross section values are in good agreement with the experimental results reported by Zimmer and Linder at four different relative translational energies (E-trans = 0.55, 0.93, 1.16 and 1.48 eV) for (H-, D-2) and at one relative translational energy (E-trans = 0.6 eV) by Haufler et al. for both (H-, D-2) and (D-, H-2) collisions. The j-weighted integral reaction cross section values are in good agreement with the crossed beam measurements by Zimmer and Linder in the Etrans range 0.5-1.5 eV and close to the guided ion beam results by Haufler et al. for (H-, D-2) in the range 0.8-1.2 eV. Time-dependent quantum mechanical (TDQM) results obtained using centrifugal sudden approximation are reported in the form of integral reaction cross section values as a function of Etrans in the range 0.3-3.0 eV for both reactions in three dimensions on the same potential energy surface. The TDQM reaction cross section values decline more sharply than the TIQM results with increase in the initial rotational quantum number (j) for the D-2 molecules in their ground vibrational state (nu = 0) for (H-, D-2) collisions. The computed j-weighted reaction cross section values are in good agreement with the experimental results reported by Zimmer and Linder for (H-, D-2) collisions and guided ion beam results by Haufler et al. for both (H-, D2) and (D-, H-2) collisions for energies below the threshold for electron detachment channel.
机译：时间无关的量子力学（TIQM）方法（螺旋度基数在k = 2处被截断）已用于计算交换反应H- + D-2（nu = 0，j = 0-4）的微分和积分截面- > HD + D-和D- + H-2（nu = 0，j = 0-3）-> HD + H-在精确的从头算起的势能面上的三个维度。结果表明，（H--）在四个不同的相对平移能（E-trans = 0.55、0.93、1.16和1.48 eV）下，j加权微分反应截面值与Zimmer和Linder报告的实验结果非常吻合。 ，D-2）和Haufler等人的一种相对平移能（E-trans = 0.6 eV）。 （H-，D-2）和（D-，H-2）碰撞。 j加权积分反应截面值与Zimmer和Linder在Etrans范围为0.5-1.5 eV的交叉束测量结果非常吻合，并且接近Haufler等人的引导离子束结果。 （H-，D-2）的范围在0.8-1.2 eV之间。对于在同一势能面上的三个方向的两个反应，使用离心突然逼近获得的随时间变化的量子力学（TDQM）结果以积分反应截面值的形式报告，其作为Etrans的函数在0.3-3.0 eV范围内。 TDQM反应截面值的下降比TIQM结果急剧下降，这是因为D-2分子在（H-，D-2）碰撞时处于其振动基态（nu = 0）的初始旋转量子数（j）增加。计算得到的j加权反应截面值与Zimmer和Linder报告的针对（H-，D-2）碰撞的实验结果以及Haufler等人的引导离子束结果非常吻合。对于低于（H-，D2）和（D-，H-2）的碰撞，能量低于电子分离通道的阈值。

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