期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 22, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3597607
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资金
- Ministry of Science and Higher Education [N N204 316337]
- Netherlands Organization for Scientific Research
A comprehensive theory of linear vibronic coupling in a coupled manifold of Frenkel and charge-transfer states in an infinite molecular crystal is presented and applied for sexithiophene. The approach, valid in the intermediate-coupling regime, includes up to three-particle terms of the Philpott expansion, with the vibronic wavefunctions represented in the Lang-Firsov basis. As a stringent test, the scheme is used to reproduce the complete set of available sexithiophene absorption and electroabsorption spectra within a unified theoretical framework. The input is based primarily on independent calculations and to some extent on independent experiments, with explicit fitting contained within the limits set by the estimated inherent errors of a priori parameter estimates. Reasonably good quantitative agreement with experimental spectra is achieved. The results resolve some existing interpretational ambiguities and expose some peculiarities of electric field effect on vibronic eigenstates of Frenkel parentage, highlighting the role of charge-transfer interactions. (C) 2011 American Institute of Physics. [doi:10.1063/1.3597607]
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