On the electronic structure
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Date
2013
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
University of Namibia
Abstract
The ground and low-lying excited states of AlS2 and AlS2 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 AlS2 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) AlS2 (1å+
g )] transition is 4.03
eV.
Description
Keywords
Electronic structure, Detachment energies, DFT, CCSD(T)
Citation
Archibong, E. F. 2013. On the electronic structure of AlS2 and AlS2. International Science and Technology Journal of Namibia 1(1-2):15-20.