Nuclear quantum effects on molecular magnetic properties

We have proposed the computational method to analyze the nuclear quantum effect on the molecular magnetic properties and applied to some small molecules. Our method is based on the multi-component molecular orbital (MC-MO) procedure with the gauge-including atomic orbital (GIAO) and continuous set of gauge transformation (CSGT) methods. The absolute magnetic shielding constants and the magnetic susceptibility are evaluated by the Hartree-Fock level of calculations. Our results show that the deuterons have the weaker deshielding effect than the protons, and the magnetic susceptibility of the deuteron-isotopomer is smaller than that of the proton-isotopomer. Crown Copyright (C) 2009 Published by Elsevier B.V. All rights reserved.