DFT METHODOLOGIES FOR COMPUTING DIPOLE POLARIZABILITIES, FIRST AND SECOND FRONTIER MOLECULAR ORBITAL ENERGIES OF METHYL-3-(P-NITROPHENYL) CARBAZATE
Author(s): Nuretdin Eren1, Mustafa Karakaya2, Yusuf Ceylan3, Mehmet Taser4, Mehmet Hakan Colpan5, Aysun Gozutok6, Asli Karakas7
- 1. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 2. Department of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop 57000, Turkey
- 3. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 4. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 5. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 6. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 7. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey,
Abstract: To reveal the linear optical properties of methyl-3-(p-nitrophenyl) carbazate, density functional theory (DFT) calculations have been carried out to compute the static dipole polarizability tensor components. As the static dipole polarizability values depend on the DFT functional used, we carried out the computation of dispersion-free linear polarizability at the DFT level using B3LYP method. The highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO-LUMO band gaps for the title compound have been also examined by DFT/ B3LYP procedure.