On the electronic structure

Simple item page
dc.contributor.authorArchibong, Edet F.
dc.date.accessioned2014-04-14T10:56:42Z
dc.date.available2014-04-14T10:56:42Z
dc.date.issued2013
dc.description.abstractThe 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.en_US
dc.identifier.citationArchibong, E. F. 2013. On the electronic structure of AlS2 and AlS2. International Science and Technology Journal of Namibia 1(1-2):15-20.en_US
dc.identifier.issn2026-7673
dc.identifier.urihttp://hdl.handle.net/11070/809
dc.language.isoenen_US
dc.publisherUniversity of Namibiaen_US
dc.relation.ispartofseriesInternational Science and Technology Journal of Namibia;1-2
dc.subjectElectronic structureen_US
dc.subjectDetachment energiesen_US
dc.subjectDFT, CCSD(T)en_US
dc.titleOn the electronic structureen_US
dc.typeArticleen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
On the electronic_EdetF.pdf
Size:
91.26 KB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Issue 1 (ISTJN Vol. 1)