NMR chemical shifts in solution: a RISM-SCF approach

The NMR chemical shift induced by solvation is formulated based on the ab i nitio electronic structure theory coupled with the integral equation method of molecular liquids. In order to examine the validity of the theory, the chemical shift of the atoms in a water molecule in water is calculated. The preliminary result with respect to hydrogen gives a reasonable account for the solvation shift, and for its temperature and density dependence. (C) 2 000 Published by Elsevier Science B.V.