Theoretical study of the electron affinities of the alkaline-earth tetramers possessing Td symmetry: Be4 and Mg4.
The electron affinities of beryllium and magnesium tetramers are calculated at the ROMP2 level employing the Dunning-type aug-cc-pVQZ basis set. The vertical electron detachment energy (VEDE) amounts to 1.685 eV for Be4- and 0.943 eV for Mg4 . The decomposition of the VEDE into physical components and an atomic orbital population analysis are used to elucidate the nature of the outer electron binding in these anions. [Figure: see text]. The lowest unoccupied molecular orbitals in the ground state of Mg4 : a LUMO, symmetry A1, b LUMO + 1, symmetry T2; c the highest occupied molecular orbital (HOMO), symmetry A1 in the ground state of Mg4-.
Dìaz
Cesar Carlos
CC
Instituto de Investigaciones en Materiales, UNAM, Apdo Postal 70-360, 04510, México, DF, México.
Kaplan
Ilya G
IG
Roszak
Szczepan
S
D001608:Beryllium / Q000737:chemistry*; D004583:Electrons; D008274:Magnesium / Q000737:chemistry*; D008673:Metals, Alkaline Earth / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure
D008673:Metals, Alkaline Earth; D008274:Magnesium; D001608:Beryllium