Can We Safely Obtain Formal Oxidation States from Centroids of Localized Orbitals?

Autor: Martí Gimferrer, Gerard Comas-Vilà, Pedro Salvador

Publikováno v: Molecules, Vol 25, Iss 1, p 234 (2020)

The use of centroids of localized orbitals as a method to derive oxidation states (OS) from first-principles is critically analyzed. We explore the performance of the closest-atom distance criterion to assign electrons for a number of challenging sys

Externí odkaz: https://doaj.org/article/d22c9aacb9fe4ec1942258e0b60cd298

Accurate 57Fe Mössbauer Parameters from General Gaussian Basis Sets

Autor: Gerard Comas-Vilà, Pedro Salvador

Publikováno v: Journal of Chemical Theory and Computation, 2021, vol. 17, p. 7724-7731
Articles publicats (D-Q)
DUGiDocs – Universitat de Girona
instname
Journal of Chemical Theory and Computation

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 h

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::341a61dc58ffa6c16f9630df581009e9
http://hdl.handle.net/10256/20453