Theoretical insight into the S+(2D) + H2 (X1Σg+) (v = 0, 1, 2; j = 0) → SH++H reaction with time-dependent quantum wave packet method

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-09-13 DOI:10.1016/j.comptc.2025.115488

Da-Guang Yue, Lu-Lu Zhang, Dong Liu, Juan Zhao

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Abstract

Time-dependent quantum wave packet calculations, with and without Coriolis coupling (CC) effect, are carried out on H₂S⁺(X ² A″) potential energy surface (PES) for the S⁺+H₂ (v = 0, 1, 2; j = 0) → SH⁺+H reactions. The reaction probabilities for total angular momentum J, the integral cross sections (ICSs) and the initial state-specific thermal rate constants are calculated. By comparing CC results with the centrifugal sudden (CS) approximation ones, the quantum effect is investigated. The CC effect is found to be less significant in this reaction, which may be attributed to the light atoms reactive system. Additionally, the difference between the results of considering CC effect and CS approximation becomes small as the vibrational quantum number increases. Furthermore, vibrational excitation has a pronounced effect on the title reaction.

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S+(2D) + H2 (X1Σg+) （v = 0,1,2; j = 0）→SH++H反应的时变量子波包理论研究

对S++H2 （v = 0,1,2; j = 0）→SH++H反应的H2S+（x2 A″）势能面（PES）进行了具有和不具有科里奥利耦合（CC）效应的时变量子波包计算。计算了总角动量J、积分截面（ics）和初始状态特定热速率常数的反应概率。通过与离心突然（CS）近似结果的比较，研究了量子效应。在此反应中发现CC效应不太显著，这可能归因于轻原子反应体系。此外，随着振动量子数的增加，考虑CC效应的结果与CS近似的结果之间的差异变小。此外，振动激发对标题反应有显著的影响。

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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.