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Four-component DFT calculations of phosphorescence parameters / Fyrkomponents DFT-beräkningar av fosforescens-parametrarLövgren, 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>
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Four-component DFT calculations of phosphorescence parameters / Fyrkomponents DFT-beräkningar av fosforescens-parametrarLövgren, 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.
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