Magnetizability and nuclear shielding constants of solvated water

被引：59

作者：

Mikkelsen, KV ^{[1
]}

Ruud, K ^{[1
]}

Helgaker, T ^{[1
]}

机构：

[1] UNIV OSLO,DEPT CHEM,N-0315 OSLO,NORWAY

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 253卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(96)00264-3

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：

We apply a recently developed model for calculating gauge origin independent molecular magnetic properties of solvated molecules to determine the magnetizability and nuclear shielding constants of solvated water. The solute is surrounded by a solvation shell and this supermolecule is enclosed in a spherical cavity immersed in a dielectric medium.

引用

页码：443 / 447

页数：5

共 35 条

[31] PROTON CHEMICAL-SHIFT TENSORS IN NEUTRAL AND IONIC O-H= O HYDROGEN-BONDS [J].