Relaxation processes in non-reactive collisions of H2 and N2 at high translational energies. (4th March 2021)

• Record Type: Journal Article
• Authors: Garrido, Juan de Dios; Ballester, Maikel Y.
• Is Part Of: Molecular physics. Volume 119:Number 5(2021)
• Publication Date: 2021-03-04
• Subjects: Vibrational relaxation -- quasi-classical trajectories -- diatom-diatom collision -- cross-sections -- rate constants; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2020.1831635
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: The present work reported a full-dimension quasi-classical trajectory study of the activation and deactivation processes in the collisions of N 2 and H 2, when one of the molecules is vibrationally excited. In the present calculations, for the first time in the scientific literature for the studied system, a wide range of high translational energies is covered. To simulate the interatomic potential energy, acting during collisions, a single-valued potential energy surface for the electronic ground state of N 2 H 2 previously reported is used. Cross-sections and rates for activation and deactivation processes of the initial vibrationally excited molecules and cross-sections and rates for activation of the molecule that initially is in the ground vibrational state are calculated. Additionally, probabilities of rotational excitation of both molecules and an estimation of the cross-section of the possible reactions for high vibrationally excited molecules are reported. These results could improve the modelling studies of the shock waves, the low-temperature plasma, the gas flows produced around hyper sonic flying objects, and others. GRAPHICAL ABSTRACT: