NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations
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چکیده
منابع مشابه
NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations.
(19)F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic fluorides are measured and the corresponding isotropic chemical shieldings are calculated using the GIPAW method. When using the PBE exchange-correlation functional for the treatment of the cationic localized empty orbitals of Ca(2+), Sc(3+) (3d) and La(3+) (4f), a correction is needed to accurately calc...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2011
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c1cp21253b