title: Probing the electronic structure, chemical bonding, and excitation spectra of [CuE](+/0/-) (E = 14 group element) diatomics employing DFT and ab initio methods.
abstract: The electronic structure, chemical bonding, and excitation spectra of neutral, cationic, and anionic diatomic molecules of Cu and 14 group elements formulated as [CuE](+/0/-) (E = C, Si, Ge, Sn, Pb) were investigated by density functional theory (DFT) and time-dependent (TD)-DFT methods. The electronic and bonding properties of the diatomics analyzed by natural bond orbital (NBO) analysis approch revealed a clear picture of the chemical bonding in these species. The spatial organization of the bonding between Cu and E atoms in the [CuE](+/0/-) (E = Si, Ge, Sn, Pb) molecules can easily be recognized by the cut-plane electron localization function representations. Particular emphasis was given on the absorption spectra of the [CuE](+/0/-) which were simulated using the results of TD-DFT calculations employing the hybrid Coulomb-attenuating CAM-B3LYP functional. The absorption bands have thoroughly been analyzed and assignments of the contributing principal electronic transitions associated to individual excitations have been made.
authors: Department of Chemistry, Laboratory of Inorganic and General Chemistry, University of Ioannina, 451 10 Ioannina, Greece. attsipis@uoi.gr
authors: Athanassios C
authors: AC
authors: Tsipis
authors: Dimitrios N
authors: DN
authors: Gkarmpounis
mesh_terms: D002244:Carbon / Q000737:chemistry; D003300:Copper / Q000737:chemistry*; D004583:Electrons; D005857:Germanium / Q000737:chemistry; D007854:Lead / Q000737:chemistry; D015394:Molecular Structure; D011789:Quantum Theory; D012825:Silicon / Q000737:chemistry; D013057:Spectrum Analysis; D014001:Tin / Q000737:chemistry
chemical_list: D005857:Germanium; D007854:Lead; D014001:Tin; D002244:Carbon; D003300:Copper; D012825:Silicon