Atom-molecule interaction effects on nuclear magnetic shielding constants

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Abstract
The nuclear magnetic shielding constants have been computed for the CO … He interacting system and for the corresponding isolated species using the gauge invariant finite perturbation SCF approach. Several geometries of the interacting system have been considered. It was found that both the carbon and the oxygen shielding decrease in the CO … He interaction for all the assumed geometries. The interaction effects appear to be larger for the linear arrangement of He and CO than for the perpendicular one. The calculated trends in the carbon and oxygen chemical shifts agree qualitatively with some recent experimental observations for similar systems.