Simulations of the Vibrational Relaxation of I2 in Xe

摘要: The vibrational relaxation of an I2 molecule in a xenon fluid has been simulated by three methods. conventional perturbation theory approach based on equilibrium molecular dynamics (MD) simulation is compared with purely classical nonequilibrium MD and mixed quantum−classical surface-hopping simulations. Relaxation times state-to-state transition rate constants obtained these approaches are information that can be extracted concerning the mechanism examined. Both harmonic anharmonic solutes considered as some common approximations invoked obtaining times.