The study of internal energy transfer processes in N2-N2 collisions has found a renewed interest over the last years, in connection with the role such events play in a wide range of temperature regimes, in atmospheric chemistry and physics and in the development of plasma and aerospace technologies. One of the most efficient approaches to calculate vibration to vibration (VV) energy transfer relies on a quantum-classical method, which couples a rigorous quantum mechanical treatment of the vibrations and a quasiclassical description of the other degrees of freedom, allowing for the calculation of energy exchange probabilities for a large body of state selected processes at a reasonable computational cost. The accuracy of the results however depends on the ability of the potential energy surface to correctly describe both long and short range interactions which dominate the outcome of the collisions at different temperatures. In this work we examine the effect of using alternative potential energy surfaces, differing either for the value of the employed parameters and for their formulation, on VV cross sections and rate constants.
Influence of the intermolecular potential energy on N2-N2 inelastic collisions: A quantum-classical study
FIOCCOLA, SIMONE;COLETTI, Cecilia
2017-01-01
Abstract
The study of internal energy transfer processes in N2-N2 collisions has found a renewed interest over the last years, in connection with the role such events play in a wide range of temperature regimes, in atmospheric chemistry and physics and in the development of plasma and aerospace technologies. One of the most efficient approaches to calculate vibration to vibration (VV) energy transfer relies on a quantum-classical method, which couples a rigorous quantum mechanical treatment of the vibrations and a quasiclassical description of the other degrees of freedom, allowing for the calculation of energy exchange probabilities for a large body of state selected processes at a reasonable computational cost. The accuracy of the results however depends on the ability of the potential energy surface to correctly describe both long and short range interactions which dominate the outcome of the collisions at different temperatures. In this work we examine the effect of using alternative potential energy surfaces, differing either for the value of the employed parameters and for their formulation, on VV cross sections and rate constants.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
