Sökning: "Robin Lövgren"

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

    Master-uppsats, Beräkningsfysik

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

    Sammanfattning : 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. LÄS MER