화학공학소재연구정보센터
Chemical Physics Letters, Vol.452, No.1-3, 44-48, 2008
Introducing various ligands into superhalogen anions reduces their electronic stabilities
The vertical electron detachment energies (VDE) of six NaX2- anions (where X = F, Cl, Br) were calculated at the OVGF level with the 6-311++G(3df) basis sets. In all the cases studied the VDE exceeds the electron affinity of chlorine atom and thus those species were classified as superhalogen anions. The largest vertical binding energy was found for the NaF2- system (6.644 eV). The strong VDE dependence on the ligand type, ligand-central atom distance, and the character of the highest occupied molecular orbital (HOMO) was observed and discussed. (c) 2007 Elsevier B.V. All rights reserved.