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Four-component DFT calculations of phosphorescence parameters / Fyrkomponents DFT-beräkningar av fosforescens-parametrar

Oscillator strengths and transition energies are calculated for several mono-substitutes of benzene and naphthalene molecules. The substituents investigated are chlorine, bromine and iodine. Calculations for these molecules are presented, at the Hartree-Fock and DFT level of theory. The functional used in DFT is CAM-B3LYP.

Identiferoai:union.ndltd.org:UPSALLA1/oai:DiVA.org:liu-19180
Date January 2009
CreatorsLövgren, Robin
PublisherLinköpings universitet, Beräkningsfysik
Source SetsDiVA Archive at Upsalla University
LanguageEnglish
Detected LanguageEnglish
TypeStudent thesis, info:eu-repo/semantics/masterThesis, text
Formatapplication/pdf
Rightsinfo:eu-repo/semantics/openAccess

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