Journal article
Quantum chemical investigation of exciton coupling: Super-molecular calculations of a merocyanine dimer aggregate
L Goerigk, S Grimme
Chemphyschem | Published : 2008
Abstract
(Figure Presented) Theoretical spectroscopy: The first wave-function based super-molecular computation of an exciton-coupled electronic CD spectrum for a merocyanine dimer is presented. Results are based on a fully DFT-D optimized structure and excitation energies are obtained with the perturbative SCS-CIS(D) approach. The theoretical data are in very good agreement with those from experiment. © 2008 Wiley-VCH Verlag GmbH & Co. KGaA.
Grants
Funding Acknowledgements
We thank Martin Head-Gordon for providing us the improved lambda = 1 SCS-CIS(D) scaling parameters. This work was supported by the Deutsche Forschungsgemeinschaft in the framework of the SF8 424 (Molekulare Orientierung als Funktionskriterium in chemischen Systemen'). The authors thank C. Muck-Lichtenfeld for technical assistance.