Ab initio calculations of 19F NMR chemical shielding for alkali-metal fluorides

被引：21

作者：

Cai, SH

Chen, Z ^{[1
]}

Xu, X

Wan, HL

机构：

[1] Xiamen Univ, Dept Chem, State Key Lab Phys Chem Solid Surface, Xiamen 361005, Peoples R China

[2] Xiamen Univ, Dept Phys, State Key Lab Phys Chem Solid Surface, Xiamen 361005, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 302卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)00081-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

[M6F](5+) clusters were chosen to calculate the F-19 NMR chemical shielding for solid state alkali-metal fluorides MF (M = Li, 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 R-2 and the valency factor Q(+)Q(-). (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：73 / 76

页数：4

共 13 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].