title: Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections.
abstract: 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.
authors.affiliation: Laboratory of Theoretical Chemistry, The Royal Institute of Technology, SCFAB, SE-10691 Stockholm, Sweden.
authors.forename: Corneliu I
authors.initials: CI
authors.lastname: Oprea
authors.forename: Zilvinas
authors.initials: Z
authors.lastname: Rinkevicius
authors.forename: Olav
authors.initials: O
authors.lastname: Vahtras
authors.forename: Hans
authors.initials: H
authors.lastname: Agren
authors.forename: Kenneth
authors.initials: K
authors.lastname: Ruud