Browsing by Author "Pecul, Magdalena"

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

Jakubowska, Katarzyna; Pecul, Magdalena; Ruud, Kenneth (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 H2X (where X = O, S, Se, Te, Po), XH3 (where X = N, P, As, Sb, Bi), and ...