Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multicomponent Density Functional Theory

DOI PDF 8 Citations 34 References

Search this article

Abstract

<jats:title>Abstract</jats:title> <jats:p>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.</jats:p>

Journal

  • Chemistry Letters

    Chemistry Letters 38 (12), 1156-1157, 2009-11-07

    Oxford University Press (OUP)

Citations (8)*help

See more

References(34)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top