General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects.

ABSTRACT: An effective time-dependent (TD) approach to compute vibrationally resolved optical spectra from first principles is presented for the computation of one-photon electronic spectra induced by either electric or magnetic transition dipoles or by their mutual interaction, namely absorption, emission, and circular dichroism. Particular care has been devoted to generality, modularity, and numerical stability including all the contributions that play a role at the harmonic level of approximation, namely Franck-Condon, Herzberg-Teller, and Dushinsky (i.e., mode mixing) effects. The implementation shares the same general framework of our previous time-independent (TI) model, thus allowing an effective integration between both approaches with the consequent enhancement of their respective strengths

SUBMITTER: Baiardi A 

PROVIDER: S-EPMC6485600 | biostudies-literature | 2013 Sep

REPOSITORIES: biostudies-literature