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I. V. Polyakov, A. A. Moskovsky, M. G. Khrenova, A. V. Nemukhin

Quantum chemical modeling components of dye sensitised solar cells

Abstract

Ab initio approaches of quantum chemistry including the fragment molecular orbital (FMO) method as well as multiconfigurational quasidegenerate perturbation theory (XMCQDPT2) as well as time dependent density functional theory (TD DFT) were applied to compute optical spectra of a polyene dye molecule on the surface of titan dioxide.
Key words: optical spectra, polyene dyes, titan dioxide.
Moscow University Chemistry Bulletin.
2013, Vol. 54, No. 2, P. 75 		   
Copyright (C) Chemistry Dept., Moscow State University, 2002
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