Essays about: "naphtalenes"

Found 1 essay containing the word naphtalenes.

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

    University essay from Linköpings universitet/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