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Four-component DFT calculations of phosphorescence parameters
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
2009 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Fyrkomponents DFT-beräkningar av fosforescens-parametrar (Swedish)
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. , 32 p.
Keyword [en]
phosphorescence, benzenes, naphtalenes, mono-substituted, chlorine, bromine, iodine, DFT, DFT-calculations, relativistic
National Category
Theoretical Chemistry
URN: urn:nbn:se:liu:diva-19180ISRN: LITH-IFM-A-EX--09/2188--SEOAI: diva2:223546
2009-06-05, Mott, G4* (third floor in physics building), IFM, Linköping university, 10:15 (English)
Available from: 2009-06-15 Created: 2009-06-12 Last updated: 2009-06-15Bibliographically approved

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