Abstract
Abstract We have theoretically analyzed the nuclear quantum effect on the nuclear magnetic shielding (σ) and molecular magnetic susceptibility (χ) of H3O2− and N2H7+ systems with a new implementation combined with the multicomponent density functional theory and the gauge-including atomic orbital or continuous set of gauge transformation techniques. Our method easily reproduces the “deshielding” effect of σ on hydrogen atoms and clearly indicates the existence of the H/D isotope effect on χ in H3O2− and N2H7+ systems.
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