Abstract
A semiempirical version of the single-excitation model, based on the CNDO/2 approximation, is considered. Additionally, the uncoupling procedure, neglecting all the nondiagonal two-electron couplings terms, is introduced. For the description of the magnetic field perturbations, the basis set of gauge-invariant atomic orbitals is employed. The method is applied to the study of the oxygen chemical shifts in simple structural moddels of the solute-solvent interaction in the aqueous electrolyte solutions. The calculated local contributions to the oxygen shielding constant predict an upfield shift due to water-metal cation interaction, while the F − ion leads to a decrease of the shielding constant.
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