Issue 1 (ISTJN Vol. 1)

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Browsing Issue 1 (ISTJN Vol. 1) by Subject "DFT, CCSD(T)"

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    On the electronic structure
    (University of Namibia, 2013) Archibong, Edet F.
    The ground and low-lying excited states of AlS2 and AlS􀀀2 have been studied using density functional theory (DFT) and coupled cluster [CCSD(T)] approximations, in conjunctions with the 6-311+G(2df) one particle basis set. AlS2 is linear with a 2Õg ground state. CCSD(T) predicts that the 2A2 state of the C2v isomer is separated from the ground state by less than 0.1 eV, while the 2Õu and 2å+ u states in D¥h symmetry are located at 0.67 eV and 1.40 eV, respectively, above the 2Õg state. The AlS􀀀2 anion possesses a 1å+ g ground state with a very similar geometry with the neutral molecule. At the CCSD(T) level, adiabatic electron detachment energies for the [AlS2(2Õg) AlS􀀀2 (1å+ g )] transition is 4.03 eV.