TY - JOUR
T1 - Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory
AU - Wu, Z. J.
AU - Kawazoe, Y.
N1 - Funding Information:
Z.J.W. thanks the National Natural Science Foundation of China (Grant Nos. 20331030 and 20571073) and the Japan Society for the Promotion of Science (JSPS) for financial support.
PY - 2006/5/20
Y1 - 2006/5/20
N2 - 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.
AB - 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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U2 - 10.1016/j.cplett.2006.03.046
DO - 10.1016/j.cplett.2006.03.046
M3 - Article
AN - SCOPUS:33646189369
SN - 0009-2614
VL - 423
SP - 81
EP - 86
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -