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Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2013 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 559, 12-17 p.Article in journal (Refereed) Published
Abstract [en]

Non-relativistic all-electron Quantum Monte Carlo ground state energies of the neutral atoms K to Zn and positive and negative ions are calculated starting from explicitly correlated wave functions. The accuracy obtained for these atoms and ions in the fourth period is similar to that reached for those in the second and third periods. For the atoms and ions for which the 4s-4p near degeneracy effect can be important a restricted multi-configuration expansion has been employed. Ionization potentials and electron affinities have been calculated showing a good agreement with the experimental values.

Place, publisher, year, edition, pages
2013. Vol. 559, 12-17 p.
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Natural Sciences
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URN: urn:nbn:se:uu:diva-197061DOI: 10.1016/j.cplett.2012.12.055ISI: 000314728300002OAI: oai:DiVA.org:uu-197061DiVA: diva2:611659
Available from: 2013-03-18 Created: 2013-03-18 Last updated: 2017-12-06Bibliographically approved

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Maldonado, Pablo

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