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J Chem Phys. 2015 Jun 7;142(21):212417. doi: 10.1063/1.4916644.

Vibrational coherence and energy transfer in two-dimensional spectra with the optimized mean-trajectory approximation.

Author information

1
Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, USA.

Abstract

The optimized mean-trajectory (OMT) approximation is a semiclassical method for computing vibrational response functions from action-quantized classical trajectories connected by discrete transitions that represent radiation-matter interactions. Here, we extend the OMT to include additional vibrational coherence and energy transfer processes. This generalized approximation is applied to a pair of anharmonic chromophores coupled to a bath. The resulting 2D spectra are shown to reflect coherence transfer between normal modes.

PMID:
26049437
PMCID:
PMC4393414
DOI:
10.1063/1.4916644
[Indexed for MEDLINE]
Free PMC Article

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