Signature of nonadiabatic transitions on the pump-probe infrared spectra of a hydrogen-bonded complex dissolved in a polar solvent: a computational study.
The mixed quantum-classical Liouville equation provides a unified and self-consistent platform for modeling the spectral signatures of nonequilibrium solvation dynamics, non-Condon effects, and nonadiabatic transitions. These features are demonstrated in this paper in the context of the pump-probe infrared spectra of the hydrogen stretch in a moderately strong hydrogen-bonded complex dissolved in a polar solvent. Particular emphasis is put on incorporating nonadiabatic transitions and accounting for their unique spectral signature.
Hanna
Gabriel
G
Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada. gabriel.hanna@ualberta.ca
Geva
Eitan
E