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

✍ Scribed by Vaara, Juha; Ruud, Kenneth; Vahtras, Olav

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
241 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

We present ab initio perturbation calculations of the electronic spin᎐orbit interaction contributions to indirect spin᎐spin coupling tensors using linear 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 1 2 Ž interactions are considered for the J and J couplings in the H X X s O, HX HH 2

. Ž . S, Se, and Te and HX X s F, Cl, Br, and I systems using 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 introduced and formulated as linear response functions. Calculations of these contributions are reported for the 2 J coupling tensors in the H X systems.

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