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Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective application to beta-carotene

  • The time-dependent approach to electronic spectroscopy, as popularized by Heller and co-workers in the 1980s, is applied here in conjunction with linear-response, time-dependent density functional theory to study vibronic absorption and resonance Raman spectra of beta-carotene, with and without a solvent. Two-state models, the harmonic and the Condon approximations are used in order to do so. A new code has been developed which includes excited state displacements, vibrational frequency shifts, and Duschinsky rotation, i.e., mode mixing, for both non-adiabatic spectroscopies. It is shown that Duschinsky rotation has a pronounced effect on the resonance Raman spectra of beta-carotene. In particular, it can explain a recently found anomalous behaviour of the so-called nu(1) peak in resonance Raman spectra [N. Tschirner, M. Schenderlein, K. Brose, E. Schlodder, M. A. Mroginski, C. Thomsen, and P. Hildebrandt, Phys. Chem. Chem. Phys. 11, 11471 (2009)], which shifts with the change in excitation wavelength.

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Metadaten
Author:Shiladitya Banerjee, Dominik Kröner, Peter SaalfrankORCiDGND
DOI:https://doi.org/10.1063/1.4748147
ISSN:0021-9606 (print)
Parent Title (English):The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr
Publisher:American Institute of Physics
Place of publication:Melville
Document Type:Article
Language:English
Year of first Publication:2012
Year of Completion:2012
Release Date:2017/03/26
Volume:137
Issue:22
Pagenumber:9
Funder:Deutsche Forschungsgemeinschaft; Leibniz Graduate School 'Dynamics in new Light'; Cluster of Excellence 304 "Unifying Concepts in Catalysis"
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie
Peer Review:Referiert