Regular Article

Theoretical Chemistry Accounts

, Volume 99, Issue 4, pp 248-254

Electron affinities, excitation energies and ionization potentials of the transition metals (I) Sc and Ti

  • Nobuaki MiuraAffiliated withDivision of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060, Japan.
  • , Takeshi NoroAffiliated withDivision of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060, Japan.
  • , Fukashi SasakiAffiliated withDivision of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060, Japan.
  • , You OsanaiAffiliated withAomori University, Aomori 030, Japan

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Abstract.

The electron affinities of the Sc and Ti atoms have been obtained by configuration interaction calculations. Energy convergence with respect to the systematic expansion of both the one-electron basis set and the configuration space was investigated for valence electrons, and the inclusion of correlation contributions from core electrons and relativistic effects gave the electron affinities of 0.181 eV and 0.163 eV for Sc and Ti, respectively. These are in excellent agreement with the observed values of 0.189 ± 0.020 eV and 0.080 eV. The same approach was applied for the first excited states and positive ions of both atoms. Excellent agreement with the experimental results was also obtained for these states.

Key words: Electron affinity Excitation energy Ionization potential Energy convergence Transition metal atoms