A quantum investigation of kinetic isotope effects in the Ne + HD+(v=0) → NeH+/NeD+ + D/H reaction

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-11-23 DOI:10.1016/j.comptc.2024.114994

Hui Wu , Xiaohu He , Zhixin Duan

引用次数: 0

Abstract

The exact quantum scattering calculations for the Ne + HD

^{+}

(v = 0, j = 0) reaction on its electronic ground state have been performed using the time-dependent wave packet method at the state-to-state level. The reaction mechanisms and intramolecular isotope effects have been investigated and analyzed in terms of integral reaction cross section, product internal state distributions and differential cross sections in the 0.4–1.2 eV collision energy interval. Results from the present calculations show that the products NeH

^{+}

and NeD

^{+}

are associated to different values of the total angular momentum, J. Competing reaction mechanisms that correlate with low and high J values show different preferences for products.

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Ne + HD+(v=0) → NeH+/NeD+ + D/H 反应中动力学同位素效应的量子研究

利用时变波包法在态对态水平上对 Ne + HD+（v = 0，j = 0）反应的电子基态进行了精确的量子散射计算。在 0.4-1.2 eV 的碰撞能量区间内，从积分反应截面、产物内部状态分布和微分截面的角度研究和分析了反应机理和分子内同位素效应。本计算的结果表明，产物 NeH+ 和 NeD+ 与总角动量 J 的不同值有关。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.