Journal of Chemical Physics, Vol.106, No.3, 1170-1180, 1997
A Multipole Reaction-Field Model for Gauge-Origin Independent Magnetic-Properties of Solvated Molecules
We present the first model for calculating gauge-origin independent magnetic properties of solvated molecules using London atomic orbitals. The solvent is represented as a dielectric medium. We use London atomic orbitals in order to ensure gauge-origin independence and fast basis-set convergence. We present results for the magnetizability and the nuclear shielding constants of the two molecules H2O and CH4.
Keywords:SOLUTE ELECTRONIC-STRUCTURE;NMR CHEMICAL-SHIFTS;NONEQUILIBRIUM SOLVATION;LOCALIZED QUANTITIES;SHIELDING SCALE;BASIS-SETS;MAGNETIZABILITIES;SUSCEPTIBILITIES;EQUILIBRIUM;FORMULATION