期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4748147
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资金
- Deutsche Forschungsgemeinschaft
- Leibniz Graduate School 'Dynamics in new Light'
- Cluster of Excellence 304 Unifying Concepts in Catalysis
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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4748147]
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