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The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations
Department of Theoretical Chemistry, Lund University.ORCID-id: 0000-0001-7567-8295
2006 (Engelska)Ingår i: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 12, nr 19, s. 5116-5121Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The electric field gradient components for the tin nucleus of 34 tin compounds of experimentally known structures and Sn-119 Mossbauer spectroscopy parameters were computed at the scalar relativistic density functional theory level of approximation. The theoretical values of the electric field gradient components were used to determine a quantity, V, which is proportional to the nuclear quadrupole splitting parameter (Delta E). In a subsequent linear regression analysis the effective nuclear quadrupole moment, Q, was evaluated. The value of (11.9 +/- 0.1) fm(2) is a significant improvement over the non-relativistic result of (15.2 +/- 4.4) fm(2) and is in agreement with the experimental value of (10.9 +/- 0.8) fm(2). The average mean square error Delta E-calcd-Delta E-exptl = +/- 0.3 mm s(-1) is a factor of two smaller than in the non-relativistic case. Thus, the approach has a quality which provides accurate support for the structure interpretation by Sn-119 spectroscopy. It was noted that geometry optimization at the relativistic level does not significantly increase the quality of the results compared with non-relativistic optimized structures. The accuracy in the approach called on us to consider the singlet-triplet state nature of the electronic structure of one of the investigated compounds.

Ort, förlag, år, upplaga, sidor
2006. Vol. 12, nr 19, s. 5116-5121
Nyckelord [en]
density functional calculations, Moessbauer spectroscopy, nuclear quadrupole splitting, tin
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Kemi
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URN: urn:nbn:se:uu:diva-143895DOI: 10.1002/chem.200501352PubMedID: 16671047OAI: oai:DiVA.org:uu-143895DiVA, id: diva2:394357
Tillgänglig från: 2011-02-02 Skapad: 2011-01-25 Senast uppdaterad: 2017-12-11Bibliografiskt granskad

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