Scalar relativistic calculations of hyperfine coupling tensors using the Douglas–Kroll–Hess method with a finite-size nucleus model
Literature Information
Elena Malkin, Irina Malkin, Olga L. Malkina, Vladimir G. Malkin, Martin Kaupp
A scalar relativistic method to calculate hyperfine coupling tensors at the Douglas–Kroll–Hess level has been extended to incorporate a finite-size nucleus model using a Gaussian charge and magnetic moment distribution. Density functional calculations at gradient-corrected and hybrid functional levels have been carried out for the group 11 atoms and for a set of small group 12 molecules, comparing nonrelativistic as well as scalar relativistic results at second-order Douglas–Kroll–Hess level with and without finite-size nucleus. While nonrelativistic calculations underestimate isotropic hyperfine couplings increasingly with increasing nuclear charge, scalar relativistic calculations with point nucleus provide somewhat overestimated values. Inclusion of the finite-size nuclear model in the calculation of the wavefunction, and in the transformed hyperfine operators both decrease the magnitude of the hyperfine couplings. The effects, which are cumulative, improve agreement with experiment.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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![4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure 4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure](https://static.chemtradehub.com/structs/120/1206594-08-2-7afb.webp)


