Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, no 1, 014101-1-014101-10 p.Article in journal (Refereed) Published
This work outlines the calculation of indirect nuclear spin-spin coupling constants with spin-orbit corrections using density functional response theory. The nonrelativistic indirect nuclear spin-spin couplings are evaluated using the linear response method, whereas the relativistic spin-orbit corrections are computed using quadratic response theory. The formalism is applied to the homologous systems H2X (X= O, S, Se, Te) and XH4 (X= C, Si, Ge, Sn, Pb) to calculate the indirect nuclear spin-spin coupling constants between the protons. The results confirm that spin-orbit corrections are important for compounds of the H2X series, for which the electronic structure allows for an efficient coupling between the nuclei mediated by the spin-orbit interaction, whereas in the case of the XH4 series the opposite situation is encountered and the spin-orbit corrections are negligible for all compounds of this series. In addition we analyze the performance of the density functional theory in the calculations of nonrelativistic indirect nuclear spin-spin coupling constants.
Place, publisher, year, edition, pages
2005. Vol. 123, no 1, 014101-1-014101-10 p.
Correlation methods; Electronic structure; Lead compounds; Molecular structure; Nuclear magnetic resonance spectroscopy; Tin compounds; Density functional theory (DFT); Geometrical structures; Molecular systems; Spin-spin coupling constants; Electron energy levels
IdentifiersURN: urn:nbn:se:kth:diva-7067DOI: 10.1063/1.1947190ISI: 000230493600002ScopusID: 2-s2.0-22844452433OAI: oai:DiVA.org:kth-7067DiVA: diva2:11969
QC 201008112007-05-112007-05-112010-08-11Bibliographically approved