2024/09/17 by Gaia Micca Longo, S. Longo, Savino Longo · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical physics #Chemistry #Computational chemistry #Dissociation (chemistry) #Electric field #Hydrogen #Hydrogen molecule #Materials science #Molecule #Organic chemistry #Origins and Evolution of Life #Photochemistry #Physical chemistry #Physics #Spectroscopy and Quantum Chemical Studies
paper · doi:10.1016/j.cplett.2024.141643
openalex publication_date 2024/09/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/26
• A simple quantum model of the radical and ion formation under a static electric field in a fluid mixture is proposed. • The model uses a test H 2 molecule inside a spherical potential well, which simulates the fluid environment. • All calculations are based on Diffusion Monte Carlo method, thereby being fully ab initio . • Attainable combinations of field strength and fluid pressure lead to the dissociative ionization of the test molecule. 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.