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Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
423
Identifiers
DOI: 10.1016/j.cplett.2006.03.046

Abstract

Abstract The electron affinities and ionization potentials of 4d and 5d transition metal atoms were studied by CCSD(T), MP2 and density functional methods. The calculated results indicate that density functional method B3LYP has the best overall performance in predicting both electron affinity and ionization potential. SVWN gives largest IP and EA for 4d and 5d atoms. For the two basis sets used in this study, LANL2DZ and SDD, the performance of B3LYP/SDD combination is better than B3LYP/LANL2DZ, in particular for electron affinity calculation.

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