Electric field induced dissociation of a confined hydrogen molecule

被引：1

作者：

Longo, Gaia Micca ^{[1
]}

Longo, Savino ^{[2
]}

机构：

[1] Univ Bari Aldo Moro, Dipartimento Chim, Via Orabona 4, I-70125 Bari, Italy

[2] CNR, Ist Sci & Tecnol Plasmi, Sez Bari, Via Amendola 122-D, I-70125 Bari, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 856卷

关键词：

Hydrogen; Molecular dissociation; Electric field; Confinement; DMC; FULLERENE; SIMULATIONS; IONIZATION; ATOMS;

D O I：

10.1016/j.cplett.2024.141643

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The effect of a static electric field ionization on the neutral hydrogen molecule H-2 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.

引用

页数：5

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