Accurate 57Fe Mössbauer Parameters from General Gaussian Basis Sets
dc.contributor.author
dc.date.accessioned
2022-01-21T11:32:35Z
dc.date.available
2022-01-21T11:32:35Z
dc.date.issued
2021-11-22
dc.identifier.issn
1549-9618
dc.identifier.uri
dc.description.abstract
The prediction of isomer shifts in 57Fe Mossbauer spectra is typically achieved by building calibration lines using the values of the density at the nuclear position. Using Slater-type orbital basis or large and specific Gaussian-type orbital basis has been thus far mandatory to achieve accurate predictions with density functional theory methods. In this work, we show that replacing the value of the density at the nucleus by the density integrated in a sphere of radius 0.06 au centered on the Fe nuclei yields excellent calibration lines (r2 = 0.976) with a high predictive power (q2 = 0.975, MAE = 0.055 mm·s–1) while using the conventional def2-TZVP basis set and X-ray geometrical parameters. Our data set comprises 69 57Fe-containing compounds and 103 signals. We also find B3LYP performing significantly better than the PW91 functional
dc.description.sponsorship
This research was funded by the Ministerio de Ciencia,
Innovación y Universidades (MCIU), grant number
PGC2018-098212-B-C22. G.C. also acknowledges support
from the FPU grant 19/02781
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
dc.relation
PGC2018-098212-B-C22
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Reproducció digital del document publicat a: https://doi.org/10.1021/acs.jctc.1c00722
dc.relation.ispartof
Journal of Chemical Theory and Computation, 2021, vol. 17, p. 7724-7731
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Articles publicats (D-Q)
dc.rights
Attribution 4.0 International
dc.rights.uri
dc.subject
dc.title
Accurate 57Fe Mössbauer Parameters from General Gaussian Basis Sets
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22/ES/DESCOMPOSICION EN EL ESPACIO REAL DE PROPIEDADES OPTICAS NO LINEALES PARA EL DISEÑO RACIONAL DE MATERIALES OPTOELECTRONICOS/
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
034262
dc.contributor.funder
dc.type.peerreviewed
peer-reviewed
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1549-9626