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1. 1. Four-component DFT calculations of phosphorescence parameters

   University essay from Beräkningsfysik

   Author : Robin Lövgren; [2009]
   Keywords : phosphorescence; benzenes; naphtalenes; mono-substituted; chlorine; bromine; iodine; DFT; DFT-calculations; relativistic;

   Abstract : 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. READ MORE