Regular article

Theoretical Chemistry Accounts

, Volume 108, Issue 1, pp 27-30

First online:

The electron affinities of transition metal atoms at the CCSD(T) and density functional levels of theory

  • Charles W. Bauschlicher JrAffiliated withMail Stop 230-3, Space Technology Division, NASA Ames Research Center, Moffett Field, CA 94035, USA
  • , G. L. GutsevAffiliated withMail Stop 230-3, Space Technology Division, NASA Ames Research Center, Moffett Field, CA 94035, USA

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Abstract.

 The electron affinities of Ti, V, Cr, Fe, Co, Ni, and Cu are computed using the density function theory and CCSD(T) approaches. Overall the CCSD(T) approach yields the best results. For this property, the B3LYP, BLYP, and BP86 functionals perform better than the BPW91, PBEPBE, and PBE1PBE ones. The accuracy of all the methods is higher if the number of 3delectrons is the same in the neutral atom and the anion. This is especially true for the density functional theory methods.

Key words: Density functional theory – CCSD(T) – Electron affinities