Journal article
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods
The Journal of chemical physics, Vol.125(7), pp.074110-074110
08/21/2006
Handle:
https://hdl.handle.net/2376/115072
PMID: 16942325
Abstract
Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s(2)3d(n-2)-4s(1)d(n-1) electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1 kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.
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Details
- Title
- Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods
- Creators
- Nikolai B Balabanov - Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA. nick@mail.wsu.eduKirk A Peterson
- Publication Details
- The Journal of chemical physics, Vol.125(7), pp.074110-074110
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900547662601842
- Language
- English
- Resource Type
- Journal article