On the molecular and electronic structure of GaO4

✍ Scribed by Edet F. Archibong; Ponnadurai Ramasami

• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 220 KB
• Volume: 964
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2011.01.022

✦ Synopsis

We report the results of computational studies performed on the lowest doublet and quartet states of GaO 4 . Using density functional theory (DFT) and coupled cluster approach with 6-311+G(2df) basis set, the C s end-on bonded superoxo complex proposed earlier for GaO 4 , from matrix experiments and computational studies, is thermodynamically unstable with respect to GaO 4 ( 2 A 0 ) ? OGaO( 2 P g ) + O 2 ( 3 R À g ) reaction. A kite-like C 2v ground state geometry has been computed for GaO 4 . The energies of the lowlying states, harmonic vibrational frequencies and isotopic frequency ratios are reported for the GaO 4 molecule. The adiabatic electron affinity of GaO 4 is computed to be 3.74 eV and 3.81 eV at the B3LYP and CCSD(T)//B3LYP levels, respectively.