Signature of Nonadiabatic Transitions on the Pump-Probe Infrared Spectra of a Hydrogen-Bonded Complex Dissolved in a Polar Solvent: A Computational Study

Journal of Physical Chemistry B 115

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.

J. Phys. Chem. B, 2011, 115 (18), pp 5191–5200 doi: 10.1021/jp1061495

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