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• W2034609655 endingPage "164107" @default.
• W2034609655 startingPage "164107" @default.
• W2034609655 abstract "This work deals with the perturbative treatment of spin-orbit-coupling (SOC) effects within the spin-free exact two-component theory in its one-electron variant (SFX2C-1e). We investigate two schemes for constructing the SFX2C-1e SOC matrix: the SFX2C-1e+SOC [der] scheme defines the SOC matrix elements based on SFX2C-1e analytic-derivative theory, hereby treating the SOC integrals as the perturbation; the SFX2C-1e+SOC [fd] scheme takes the difference between the X2C-1e and SFX2C-1e Hamiltonian matrices as the SOC perturbation. Furthermore, a mean-field approach in the SFX2C-1e framework is formulated and implemented to efficiently include two-electron SOC effects. Systematic approximations to the two-electron SOC integrals are also proposed and carefully assessed. Based on benchmark calculations of the second-order SOC corrections to the energies and electrical properties for a set of diatomic molecules, we show that the SFX2C-1e+SOC [der] scheme performs very well in the computation of perturbative SOC corrections and that the 2eSL scheme, which neglects the (SS|SS)-type two-electron SOC integrals, is both efficient and accurate. In contrast, the SFX2C-1e+SOC [fd] scheme turns out to be incompatible with a perturbative treatment of SOC effects. Finally, as a first chemical application, we report high-accuracy calculations of the (201)Hg quadrupole-coupling parameters of the recently characterized ethylmercury hydride (HHgCH2CH3) molecule based on SFX2C-1e coupled-cluster calculations augmented with second-order SOC corrections obtained at the Hartree-Fock level using the SFX2C-1e+SOC [der]/2eSL scheme." @default.
• W2034609655 created "2016-06-24" @default.
• W2034609655 creator A5001279277 @default.
• W2034609655 creator A5033808182 @default.
• W2034609655 date "2014-10-28" @default.
• W2034609655 modified "2023-10-11" @default.
• W2034609655 title "Perturbative treatment of spin-orbit coupling within spin-free exact two-component theory" @default.
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• W2034609655 doi "https://doi.org/10.1063/1.4897254" @default.
• W2034609655 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25362272" @default.
• W2034609655 hasPublicationYear "2014" @default.
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