期刊
CHEMICAL PHYSICS
卷 373, 期 1-2, 页码 98-103出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2010.02.011
关键词
beta-Carotene isomers; Electronic spectrum; cis-Band; Quantum chemistry; Multi-reference configuration interaction
资金
- Ministerio de Educacion y Ciencia of Spain [CTQ2004-07818-CO2-01/BQU]
- European Union
- Fundacion Seneca del Centro de Coordinacion de la Investigacion de la Region de Murcia [00508/PI/04]
- Fundacion Cultural Esteban Romero, Obra Social CAJAMURCIA
- Deutsche Forschungsgemeinschaft [SFB663/C1]
The combined density functional theory and multireference configuration interaction method (DFT/MRCI) has been employed to explore the ground and low-lying electronically excited states of various beta-carotene monocis and dicis isomers. Although the excitation energies are generally somewhat underestimated by DFT/MRCI, the experimental trends are well reproduced and allow an interpretation of the main bands of the UV-Vis spectra. The optically bright signal is correctly assigned to S-0 -> S-2, corresponding to the HOMO -> LUMO transition, whereas the so-called cis-band originates mainly from the S-0 -> S-4 transition and arises from HOMO -> 1 -> LUMO and HOMO -> LUMO+1 excitations. The calculations reveal a correlation between the oscillator strengths of these transitions and the C6-C6' distance thus explaining the effect of the molecular configuration on the shape of the UV-Vis spectra. (C) 2010 Elsevier B. V. All rights reserved.
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