, Volume 108, Issue 1, pp 27-30

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

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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.

Received: 23 January 2002 / Accepted: 1 April 2002 / Published online: 24 June 2002