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期刊论文
Ab initio calculations of 19F NMR chemical shielding for alkali-metal fluorides 1
Chemical Physics Letters 302(1999)73-76，-0001，（）：
[M6F]5+ clusters were chosen to calculate the F NMR chemical shielding for solid state alkali-metal fluorides MF MsLi, Na, K, Rb.using gauge-independent atomic orbitals (GIAO) at Hartree–Fock (HF) and density functional theory DFT.levels, respectively. The results agree with those measured experimentally, in particular when the relative deviations within the same series are considered. Our results reveal that the variation of chemical shielding from LiF to RbF correlates well with a combined effect from the lattice factor Ry2 and the valency factor Q+Q-
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