Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections

• This work outlines the calculation of indirect nuclear spin-spin coupling constants with spin-orbit corrections using density functional response theory. The nonrelativistic indirect nuclear spin-spin couplings are evaluated using the linear response method, whereas the relativistic spin-orbit corrections are computed using quadratic response theory. The formalism is applied to the homologous systems H2X (X= O, S, Se, Te) and XH4 (X= C, Si, Ge, Sn, Pb) to calculate the indirect nuclear spin-spin coupling constants between the protons. The results confirm that spin-orbit corrections are important for compounds of the H2X series, for which the electronic structure allows for an efficient coupling between the nuclei mediated by the spin-orbit interaction, whereas in the case of the XH4 series the opposite situation is encountered and the spin-orbit corrections are negligible for all compounds of this series. In addition we analyze the performance of the density functional theory in the calculations of nonrelativistic indirect nuclear spin-spin coupling constants.

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Correlation methods; Electronic structure; Lead compounds; Molecular structure; Nuclear magnetic resonance spectroscopy; Tin compounds; Density functional theory (DFT); Geometrical structures; Molecular systems; Spin-spin coupling constants; Electron energy levels

Theoretical chemistry

Teoretisk kemi

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