电场诱导密闭氢分子解离

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-09-16 DOI:10.1016/j.cplett.2024.141643

Gaia Micca Longo , Savino Longo

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引用次数: 0

摘要

作为介质中分子物种化学活化的一个简单模型，研究了静态电场电离对封闭在球形势阱中的中性氢分子 H2 的影响。研究采用了量子扩散蒙特卡洛方法，并全面考虑了电子相关性。针对不同的约束半径和电场强度值，讨论了场诱导的电离和解离。这项研究可以突出不同压力下电场引发流体中化学反应的机理，而不需要特定化学环境的细节。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Electric field induced dissociation of a confined hydrogen molecule

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Electric field induced dissociation of a confined hydrogen molecule

The effect of a static electric field ionization on the neutral hydrogen molecule H₂ confined in a spherical potential well is studied, as a simple model for the chemical activation of molecular species in a medium. Quantum diffusion Monte Carlo is employed with complete account of electron correlation. Field-induced ionization and dissociation are discussed, for different values of the confinement radius and electric field strength. This study allows to highlight the mechanism of electric field initiation of chemical reactions in fluids at different pressures, without the details of a specific chemical environment.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.