title: Efficiency of Collisional O2 + N2 Vibrational Energy Exchange.
abstract: By following the scheme of the Grid Empowered Molecular Simulator (GEMS), a new O2 + N2 intermolecular potential, built on ab initio calculations and experimental (scattering and second virial coefficient) data, has been coupled with an appropriate intramolecular one. On the resulting potential energy surface detailed rate coefficients for collision induced vibrational energy exchanges have been computed using a semiclassical method. A cross comparison of the computed rate coefficients with the outcomes of previous semiclassical calculations and kinetic experiments has provided a foundation for characterizing the main features of the vibrational energy transfer processes of the title system as well as a critical reading of the trajectory outcomes and kinetic data. On the implemented procedures massive trajectory runs for the proper interval of initial conditions have singled out structures of the vibrational distributions useful to formulate scaling relationships for complex molecular simulations.
authors: Departamento de Quimica Fisica, Universidad del Pais Vasco (UPV/EHU) , 01006 Vitoria, Spain.
authors: E
authors: E
authors: Garcia
authors: Troitsk Institute of Innovation and Fusion Research , 142092 Troitsk, Moscow, Russia.
authors: A
authors: A
authors: Kurnosov
authors: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , 06100 Perugia, Italy.
authors: A
authors: A
authors: Laganà
authors: Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia , 06100 Perugia, Italy.
authors: F
authors: F
authors: Pirani
authors: Instituto de Física Fundamental, IFF-CSIC , Serrano 123, 28006 Madrid, Spain.
authors: M
authors: M
authors: Bartolomei
authors: Nanotec - Institute for Nanotechnology CNR c/o University campus , Chemistry Department, Via Orabona 4, 70123 Bari, Italy.
authors: M
authors: M
authors: Cacciatore