TY  - JOUR
A1  - Banerjee, Shiladitya
A1  - Kröner, Dominik
A1  - Saalfrank, Peter
T1  - Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective application to beta-carotene
T2  - The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr
N2  - 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.
Y1  - 2012
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/35447
SN  - 0021-9606
VL  - 137
IS  - 22
PB  - American Institute of Physics
CY  - Melville
ER  -