CALCULATION OF 17O NMR SHIELDINGS IN MOLECULAR MODELS FOR CRYSTALLINE MO, M=MG, CA, SR, AND IN MODELS FOR ALKALINE EARTH SILICATES

dc.contributor.author	Tossell J.A.
dc.date.accessioned	2022-10-30T05:34:00Z
dc.date.available	2022-10-30T05:34:00Z
dc.date.issued	2004
dc.identifier	https://www.elibrary.ru/item.asp?id=5221609
dc.identifier.citation	Physics and Chemistry of Minerals, 2004, 31, 1, 41-44
dc.identifier.issn	0342-1791
dc.identifier.uri	https://repository.geologyscience.ru/handle/123456789/39267
dc.description.abstract	17O NMR shieldings are calculated for the central O in the molecular model OM6(OH)12-2, for crystalline alkaline earth oxides, MO, where M=Mg, Ca, and Sr, using both Hartree-Fock and hybrid Hartree-Fock density-functional theory. Agreement of calculated and experimental NMR shifts of CaO and SrO compared to MgO is good, but only if the basis set on the M atoms has sufficient tight d polarization functions. Preliminary results are also presented for nonbridging O in the silicate Si(OH)3O- anion, perturbed by alkaline earth cations, giving trends which agree qualitatively with experiment.
dc.subject	MGO
dc.subject	CAO
dc.subject	SRO
dc.subject	NMR
dc.subject	ALKALINE EARTH SILICATES
dc.subject	QUANTUM CALCULATION
dc.title	CALCULATION OF 17O NMR SHIELDINGS IN MOLECULAR MODELS FOR CRYSTALLINE MO, M=MG, CA, SR, AND IN MODELS FOR ALKALINE EARTH SILICATES
dc.type	Статья

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