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

Z. J. Wu, Y. Kawazoe

Research output: Contribution to journalArticle

19 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)81-86
Number of pages6
JournalChemical Physics Letters
Volume423
Issue number1-3
DOIs
Publication statusPublished - 2006 May 20

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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