A computational study of the electron detachment energies of and

Authors: Edet F. Archibong¹; Dennis S. Marynick²

Source: Molecular Physics, Volume 101, Number 17, 10 September 2003 , pp. 2785-2792(8)

Buy & download fulltext article:

Price: $56.94 plus tax (Refund Policy)

Abstract:

Ab initio and density functional theory calculations are reported for the low-lying electronic states of , and . The ²B_2g ground electronic state of has a rhombic structure with the Al atoms occupying the shorter diagonal. In contrast, the As atoms occupy the shorter diagonal of the ground state rhombic structure of . Electron detachment energies computed for are presented and discussed. The adiabatic electron affinity of is calculated to be 2.1 eV at the CCSD(T) level, using B3LYP and MP2 optimized geometries. The ground states of both (²A₁ prime

) and (¹A₁ prime

) have planar hexagonal geometry. Electron detachment energies computed for the anion are reported. At the CCSD(T)//B3LYP level, the electron affinity of is calculated to be 2.47 eV.

Document Type: Research article

DOI: http://dx.doi.org/10.1080/0026897031000108014

Affiliations: 1: Department of Chemistry University of Namibia 340 Mandume Ndemufayo Avenue Private Bag 13301 Pioneerspark Windhoek Republic of Namibia 2: Department of Chemistry and Biochemistry The University of Texas at Arlington PO Box 19065 Arlington TX 76019 USA

Publication date: 2003-09-10

More about this publication?