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• W2022803437 abstract "We have employed the Douglas-Kroll-Hess approximation to derive the perturbative Hamiltonians involved in the calculation of NMR spin-spin couplings in molecules containing heavy elements. We have applied this two-component quasirelativistic approach using finite perturbation theory in combination with a generalized Kohn-Sham code that includes the spin-orbit interaction self-consistently and works with Hartree-Fock and both pure and hybrid density functionals. We present numerical results for one-bond spin-spin couplings in the series of tetrahydrides CH4, SiH4, GeH4, and SnH4. Our two-component Hartree-Fock results are in good agreement with four-component Dirac-Hartree-Fock calculations, although a density-functional treatment better reproduces the available experimental data." @default.
• W2022803437 created "2016-06-24" @default.
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• W2022803437 date "2005-11-22" @default.
• W2022803437 modified "2023-10-10" @default.
• W2022803437 title "Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation" @default.
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• W2022803437 doi "https://doi.org/10.1063/1.2133730" @default.
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