NMR chemical shifts in solution: a RISM-SCF approach

The NMR chemical shift induced by solvation is formulated based on the ab initio 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) 2000 Published by Elsevier Science B.V.