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Tidsberoende kvantkemiska beräkningar av optisk absorption hos polymerer och molekyler med litet bandgap
Linköping University, The Department of Physics, Chemistry and Biology.
2004 (Swedish)Independent thesis Basic level (professional degree)Student thesisAlternative title
Calculations of optical absorption in low-bandgap polymers and molecules using time-dependent quantum chemical methods (English)
Abstract [en]

The vertical electronic excitation energies for the narrow-bandgap polymers LBPF, EP37 and EP62 have been calculated using Density Functional Theory (DFT). Also the vertical excitation energies for the acceptor unit of LBPF have been calculated using the Hartree-Fock (HF), DFT and Coupled Cluster (CC) methods. The calculations cover the visible and infrared wave length region and two strong transitions are obtained, one corresponding to the pi to pi* transition and one corresponding to the pi to Acceptor transition. The excitation energies obtained from DFT are below the corresponding experimental results and attempts have therefore been made to perform bench-marking calculations using a hierarchy of CC methods.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi , 2004.
Keyword [en]
Physics, Plastic solar cells, low bandgap polymers, absorption spectra, Hartree-fock method, Density functional theory, Coupled cluster methods
Keyword [sv]
National Category
Physical Sciences
URN: urn:nbn:se:liu:diva-2763ISRN: LITH-IFM-EX--04/1347--SEOAI: diva2:20105
Available from: 2005-04-11 Created: 2005-04-11

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The Department of Physics, Chemistry and Biology
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