화학공학소재연구정보센터
Chemical Physics Letters, Vol.325, No.5-6, 668-674, 2000
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.