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1	Four-component DFT calculations of phosphorescence parameters / Fyrkomponents DFT-beräkningar av fosforescens-parametrar Lövgren, Robin January 2009 (has links) <p>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.</p> phosphorescence benzenes naphtalenes mono-substituted chlorine bromine iodine DFT DFT-calculations relativistic Quantum chemistry Kvantkemi
2	Four-component DFT calculations of phosphorescence parameters / Fyrkomponents DFT-beräkningar av fosforescens-parametrar Lövgren, Robin January 2009 (has links) 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. phosphorescence benzenes naphtalenes mono-substituted chlorine bromine iodine DFT DFT-calculations relativistic Quantum chemistry Kvantkemi