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Updated: Jun 27, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using
1Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA. jochena@buffalo.edu
Abstract:
Computations of indirect nuclear spin-spin coupling constants using two-component relativistic density functional theory with a hybrid functional are reported. The program implementation makes use of a Slater-type orbital expansion of the molecular orbitals and the zeroth-order regular approximation for the treatment of relativistic effects. Exact exchange terms in the Kohn-Sham response kernel were computed using a fitting procedure. Computations with the PBE0 hybrid functional were carried out for heavy-atom-ligand-one-bond couplings in PbH(4), Pb(CH(3))(2)H(2), Pb(CH(3))(3)H, three platinum complexes, the interhalogen diatomics such as ClF, ClBr, ClI, BrF, BrI, IF, and the series Tl-X with X=F, Cl, Br, I. The hybrid functional computations performed very well. In particular, for the isotropic coupling and the coupling anisotropy of Tl-X, the PBE0 hybrid functional yielded considerably improved agreement with experiment.
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