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
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
收藏
页码:443 / 447
页数:5
相关论文
共 35 条
[1]  
ASTRAND PO, 1995, UNPUB J AM CHEM SOC
[2]   SOLVENT EFFECTS IN NUCLEAR MAGNETIC RESONANCE SPECTRA [J].
BUCKINGHAM, AD ;
SCHAEFER, T ;
SCHNEIDER, WG .
JOURNAL OF CHEMICAL PHYSICS, 1960, 32 (04) :1227-1233
[3]   IMPROVED NMR TECHNIQUE FOR HOMONUCLEAR DIPOLAR DECOUPLING IN SOLIDS - APPLICATION TO POLYCRYSTALLINE ICE [J].
BURUM, DP ;
RHIM, WK .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (07) :3553-3554
[4]   PARTIAL ENERGY AND CHEMICAL SHIELDING SURFACES IN THE (H2O)2 AND (HF)2 VANDERWAALS COMPLEXES [J].
CHESNUT, DB ;
RUSILOSKI, BE .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (12) :2839-2845
[5]  
Chesnut DB, 1994, J MOL STRUC-THEOCHEM, V314, P19
[6]   CALCULATIONS OF MAGNETIC-PROPERTIES .4. ELECTRON-CORRELATED MAGNETIZABILITIES AND ROTATIONAL G-FACTORS FOR 9 SMALL MOLECULES [J].
CYBULSKI, SM ;
BISHOP, DM .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (03) :2019-2026
[7]  
DALE P, 1995, IN PRESS
[8]   SECONDARY AND TERTIARY STRUCTURAL EFFECTS ON PROTEIN NMR CHEMICAL-SHIFTS - AN ABINITIO APPROACH [J].
DEDIOS, AC ;
PEARSON, JG ;
OLDFIELD, E .
SCIENCE, 1993, 260 (5113) :1491-1496
[9]   THEORETICAL STUDIES OF MAGNETIC SHIELDING IN H2O AND (H2O)2 [J].
DITCHFIELD, R .
JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (08) :3123-3133
[10]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].
FRISCH, MJ ;
POPLE, JA ;
BINKLEY, JS .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269