title: Enhanced Flexibility of the O2 + N2 Interaction and Its Effect on Collisional Vibrational Energy Exchange.
abstract: Prompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translation energy transfer in O2 + N2 non-reactive collisions, extended semiclassical calculations of the related cross sections were performed to rationalize the role played by attractive and repulsive components of the interaction on two different potential energy surfaces. By exploiting the distributed concurrent scheme of the Grid Empowered Molecular Simulator we extended the computational work to quasiclassical techniques, investigated in this way more in detail the underlying microscopic mechanisms, singled out the interaction components facilitating the energy transfer, improved the formulation of the potential, and performed additional calculations that confirmed the effectiveness of the improvement introduced.
authors.affiliation: Departamento de Quimica Fisica, Universidad del Pais Vasco (UPV/EHU) , 01006 Vitoria, Spain.
authors.forename: E
authors.initials: E
authors.lastname: Garcia
authors.affiliation: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , 06100 Perugia, Italy.
authors.forename: A
authors.initials: A
authors.lastname: Laganà
authors.affiliation: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , 06100 Perugia, Italy.
authors.forename: F
authors.initials: F
authors.lastname: Pirani
authors.affiliation: Instituto de Física Fundamental, CSIC , Serrano 123, 28006 Madrid, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Bartolomei
authors.affiliation: Nanotec-Institute for Nanotechnology, CNR , c/o University campus, Chemistry Department, Via Orabona 4, 70123 Bari, Italy.
authors.forename: M
authors.initials: M
authors.lastname: Cacciatore
authors.affiliation: Troitsk Institute of Innovation and Fusion Research , 142092 Troitsk, Moscow, Russia.
authors.forename: A
authors.initials: A
authors.lastname: Kurnosov