Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets

Sharkas, Kamal; Pritchard, Ben; Autschbach, Jochen

doi:10.1021/ct500988h

Effects from Spin–Orbit Coupling on Electron–Nucleus Hyperfine Coupling Calculated at the Restricted Active Space Level for Kramers Doublets

Journal Article · Mon Jan 19 00:00:00 EST 2015 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/ct500988h· OSTI ID:2479701

Sharkas, Kamal ^[1]; Pritchard, Ben ^[1]; Autschbach, Jochen ^[1]

State University of New York at Buﬀalo, NY (United States)

Calculations of electron–nucleus hyperfine coupling were implemented at the restricted active space state interaction (RASSI) level to treat spin–orbit (SO) coupling, based on scalar relativistic restricted active space wave functions. The current implementation is suitable for light atomic systems, for light ligand atoms in heavy metal complexes, and for spin–orbit coupling-induced hyperfine coupling of heavy atoms if the unpaired electrons are described by orbitals with high angular momentum. Spin polarization is reasonably well treated by allowing one hole and one electron in a window of active orbitals (‘ras1’, ‘ras3’) surrounding the principal active space (‘ras2’). A benchmark set of Kramers doublet states of molecules with light and heavy atoms is used to evaluate the approach and verify the implementation. For NpF₆, the impact of SO coupling on the Np and F hyperfine coupling tensors is investigated in detail. It is demonstrated that the Np hyperfine coupling is strongly dominated by SO effects, that there is a large SO effect on the F hyperfine tensor components, and that SO coupling causes the fluorine dipolar term to acquire an isotropic component.

View Accepted Manuscript (DOE)

Research Organization:: State University of New York at Buﬀalo, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001136

OSTI ID:: 2479701

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 2 Vol. 11; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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