https://doi.org/10.1140/epjd/e2011-10706-3
Regular Article
Geometries and electronic structures of Ga2Se3, Ga3Se2 and their anions. Theoretical insights*
1
Department of Chemistry, University of Mauritius,
Mauritius
2
School of Chemical Sciences, Universiti Sains
Malaysia, Malaysia
3 Department of Chemistry, University of
Namibia, Namibia
a e-mail: p.ramasami@uom.ac.mu
Received:
14
December
2010
Received in final form:
31
March
2011
Published online:
17
June
2011
We hereby report a theoretical study on the equilibrium geometries, electronic structures
and harmonic vibrational frequencies of Ga2Se3,
Ga3Se2 and their anions. The ground and low-lying excited states
of Ga2Se,
Ga2Se3, Ga3Se
and Ga3Se2 are studied at the B3LYP and/or MP2 and CCSD(T) levels in
conjunction with 6-311+G(d) and 6-311+G(2df) one particle basis sets.
Ga2Se
adopts the C2v kite geometry while
Ga2Se3 has a ‘V’ geometry.
Ga3Se
has a three-dimensional ‘D3h’ geometry and
Ga3Se2 prefers the three-dimensional
‘C2v’ structure. Electron detachment energies from the
ground electronic states of the anions to several neutral states are reported and
discussed. At CCSD(T)//MP2 level, the adiabatic electron affinity (AEA) of
Ga2Se3 is calculated to be 3.23 eV when using the 6-311+G(2df)
basis set and that of Ga3Se2 is 2.77 eV with the 6-311+G(d) basis
set. The findings of this research are analyzed and compared with gallium oxide and
sulfide analogues.
Tables S1–S5 are only available in electronic form at www.epj.org
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2011