Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules

• Ab initio MO SCF calculations in a Gaussian basis for a number of molecules have been performed to study the chemical shift of sulphur 2p-electrons. Estimates of chemical shifts and comparison with experimental shifts are reported. Sulphur 3d-orbitals are shown to be important for the magnitude of the shifts.

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NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

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