화학공학소재연구정보센터
Chemistry Letters, Vol.38, No.12, 1156-1157, 2009
Nuclear Quantum Effect on Molecular Magnetic Properties for Low Barrier Hydrogen-bonded Systems Based on Multicomponent Density Functional Theory
We have theoretically analyzed the nuclear quantum effect on the nuclear magnetic shielding (sigma) and molecular magnetic susceptibility (chi) 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 sigma on hydrogen atoms and clearly indicates the existence of the H/D isotope effect on chi in H3O2- and N2H7+ systems.