Publication Date:
2020
abstract:
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
Iris type:
04.01 Contributo in Atti di convegno
Keywords:
Inelastic scattering; Gas-surface interaction; Molecular Dynamics simulation; Roto-Vibrational Distributions
List of contributors:
Rutigliano, Maria
Book title:
Rendiconti Accademia Nazionale delle Scienze detta dei XL Memorie e Rendiconti di Chimica, Fisica, Matematica e Scienze Naturali