title: Effects of Displacement-Distortion of Potential Energy Surfaces on Nonadiabatic Electron Transfers via Conical Intersections: Application to SO2 and trans-1,3,5-Hexatriene.
abstract: We show that the time-correlation function formalism can be applied to calculate nonadiabatic electronic population dynamics on the two vibronically coupled diabatic displaced-distorted harmonic potential energy surfaces through conical intersection. We present general formulas for the time-evolved electronic populations at finite temperature with initial sampling from both initial thermal equilibrium and nonequilibrium nuclear distributions. The validity of our formalism is verified through comparison with previous work in a certain limit of our results for case of displaced harmonic oscillator. Finally for illustration, the derived expressions have been applied to determine the electronic population dynamics at conical intersections for SO2 and trans-1,3,5-hexatriene molecules.
authors.affiliation: Department of Chemistry, Shahid Bahonar University of Kerman , Pajoohesh Sq., Kerman, 76169-14111 Iran , P.O. Box: 76169-133.
authors.forename: Leila
authors.initials: L
authors.lastname: Zeidabadinejad
authors.affiliation: Department of Chemistry, Shahid Bahonar University of Kerman , Pajoohesh Sq., Kerman, 76169-14111 Iran , P.O. Box: 76169-133.
authors.forename: Maryam
authors.initials: M
authors.lastname: Dehestani