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.

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