Long-range effects of interatomic interactions on NMR shielding constants

被引:17
作者
Barszczewicz, A [1 ]
Jaszunski, M [1 ]
Helgaker, T [1 ]
Ruud, K [1 ]
机构
[1] UNIV OSLO,DEPT CHEM,N-0315 OSLO,NORWAY
关键词
BASIS-SETS; ATOMS; POLARIZABILITY; GAS;
D O I
10.1016/0009-2614(96)00005-X
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
The effect of the weak long-range interaction on the shielding constant is considered for a pair of interacting atoms. The asymptotic long-range effects are proportional to R(-n) (where R is the interatomic distance). For the anisotropy of the shielding tensor n = 3, for the trace n = 6 for two neutral atoms and n = 4 for the atom shielding in an atom-ion pair. Calculations on the He-He system, using a full-CI expansion and on the Ar-Na+ interaction, using an SCF wavefunction, confirm the expected long-range dependence of the change in the shielding constant.
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页码:1 / 8
页数:8
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