Theoretical study of the electron affinities of the alkaline-earth tetramers possessing T d symmetry: Be4 and Mg4 |
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Authors: | Cesar Carlos Dìaz Ilya G. Kaplan Szczepan Roszak |
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Affiliation: | (1) Instituto de Investigaciones en Materiales, UNAM, Apdo Postal 70-360, 04510 México, DF, México;(2) Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland |
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Abstract: | 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 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–. |
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Keywords: | Electron affinity Magnesium and beryllium Clusters Chemical bonding Orbital population Intermolecular forces |
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