화학공학소재연구정보센터
Chemical Physics Letters, Vol.588, 57-62, 2013
Ab initio study of NMR shielding of alkali earth metal ions in water complexes and magnetic moments of alkali earth metal nuclei
Ab initio calculations of NMR shielding constants of alkali earth metal ions in the series of water clusters are presented. The shielding constants for systems modeling the structure of the solvation layer of these ions are determined by adding to the coupled cluster singles-and-doubles (CCSD) results the calculated relativistic corrections. The relative magnitude of the dynamical effects, estimated for a typical solvated ion from Car-Parrinello molecular dynamics, is very small. The computed shielding constants are used next to obtain new values of the nuclear magnetic dipole moments of alkali earth metal nuclei. (C) 2013 Elsevier B. V. All rights reserved.