State-to-state Molecular Dynamics simulations have been performed,in a wide range of temperatures and collision energies, in conjunction with new Poten-tial Energy Surfaces formulated in terms of the Improved Lennard-Jones model. Suchsimulations have been exploited to investigate the scattering of H2(and its isotopologuemolecules, D2and HD) and O2 with graphite. Impinging molecules are considered intheir ground and excited roto-vibrational levels. Selectivity and peculiarities have beenhighlighted for the scattered molecules which are of crucial importance for the rational-ization of phenomena occurring at the gas-surface interfaces and of interest in astro-chemical kinetics
Rotational Inelastic Scattering of H2 and O2 Molecules from Graphite
Rutigliano Maria; Pirani Fernando
Conference:
OBSERVATORY FOR ASTROCHEMICAL KINETICSAND RELATED ASPECTS,
pp. 69 - 74 , Roma , 27-28/06/2019
Year:
2020
ISTP Authors: Maria Rutigliano
Keywords: Roto-Vibrational distributions, Gas-surface interaction, Molecular Dynamics simulation, Inelastic scattering
Research Activitie: CONFERENCE PROCEEDINGS
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