Blar i forfatter Artikler, rapporter og annet (kjemi) "Jakubowska, Katarzyna"

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    • Relativistic Four-Component DFT Calculations of Vibrational Frequencies 

      Jakubowska, Katarzyna; Pecul-Kudelska, Magdalena; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2021-11-29)
      We investigate the effect of relativity on harmonic vibrational frequencies. Density functional theory (DFT) calculations using the four-component Dirac–Coulomb Hamiltonian have been performed for 15 hydrides (H<sub>2</sub>X, X = O, S, Se, Te, Po; XH<sub>3</sub>, X = N, P, As, Sb, Bi; and XH<sub>4</sub>, X = C, Si, Ge, Sn, Pb) as well as for HC≡CPbH<sub>3</sub>. The vibrational frequencies have been ...

    • Vibrational Corrections to NMR Spin-Spin Coupling Constants from Relativistic Four-Component DFT Calculations 

      Jakubowska, Katarzyna; Pecul, Magdalena; Ruud, Kenneth (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-09-22)
      Zero-point vibrational (ZPV) corrections to the nuclear spin–spin coupling constants have been calculated using four-component Dirac–Kohn–Sham DFT for H<sub>2</sub>X (where X = O, S, Se, Te, Po), XH<sub>3</sub> (where X = N, P, As, Sb, Bi), and XH<sub>4</sub> (where X = C, Si, Ge, Sn, and Pb) molecules and for HC≡CPbH<sub>3</sub>. The main goal was to study the influence of relativistic effects on ...