title: Spectroscopic properties of gallium arsenide tetramers: Ga2As2, Ga2As2+ and Ga2As2-.
abstract: Spectroscopic properties of the low-lying electronic states of Ga2As2 and its ions are studied using the complete active-space self-consistent field (CASSCF) and density function theory (DFT) followed by the coupled-cluster single and double substitutions (including triple excitations) (CCSD(T)) calculations. The stability of low-lying electronic states is examined by computing vibrational frequency. The energies of the ground states and a number of excited electronic states have been computed to predict the spectra of Ga2As2 and its ions. The ionization energy, electronic affinity, and atomization energy are estimated at the CCSD(T)/6-311+G(d) level and compared with the available experimental results.
authors.affiliation: Department of Chemistry, Nanjing Normal University, Nanjing 210097, PR China; Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093, PR China.
authors.forename: Xiaolei
authors.initials: X
authors.lastname: Zhu
mesh_terms: D001152:Arsenicals / Q000737:chemistry*; D004583:Electrons; D005708:Gallium / Q000737:chemistry*; D007477:Ions / Q000737:chemistry; D010777:Photochemistry; D013057:Spectrum Analysis
chemical_list: D001152:Arsenicals; D007477:Ions; C043055:gallium arsenide; D005708:Gallium