Time-dependent pseudo Jahn-Teller effect: phonon-mediated long-time nonadiabatic relaxation

J Chem Phys. 2014 Feb 14;140(6):064105. doi: 10.1063/1.4864039.

Abstract

Our system under theoretical consideration is an impurity center in a solid. We are considering the time evolution of the center in a quasi-degenerate electronic state. Strict quantum mechanical treatment of non-adiabadicity of the state is used. The phonon continuum is taken into account in addition to the vibration responsible for the main vibronic interaction. To describe the dynamics of the excited state a master equation has been used. The theoretical considerations are illustrated by the calculations of the long-time evolution of vibrations of the center, influenced by the emission of phonons to the bulk.