Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings

We present nb initio perturbation calculations of the electronic spin-orbit interaction contributions to indirect spin-spin coupling tensors using lin ear and quadratic response methods. The effects of both the Fermi-contact: and the spin-dipole interactions as well as the one- and two-electron spin- orbit interactions are considered for the (1)J(HX) and (2)J(HH) couplings i n the H2X (X = O, S, Se, and Te) and HX (X = F, Cl, Br, and I) systems usin g nonrelativistic multiconfiguration self-consistent-field reference states . Novel second-order spin-orbit-induced contributions to the J tensors due to the magnetic-field dependence of the spin-orbit Hamiltonian are introduc ed and formulated as linear response functions. Calculations of these contr ibutions are reported for the (2)J(HH) coupling tensors in the H2X systems. (C) 1999 John Wiley & Sons, Inc.