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.
Electric field induced dissociation of a confined hydrogen molecule
Micca Longo, Gaia
;Longo, Savino
2024-01-01
Abstract
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.File in questo prodotto:
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