Analysis of the electronic contribution to the molecular vibrational magnetic moment

The electron current contributions gzz,elvib and gzz,elrot to the vibrational and rotational g-factors of the H3+ molecule are calculated by the gauge-invariant atomic orbital method. The electron current contribution to the vibrational g-factor is shown to consist of two parts of opposite signs: the negative one, corresponding to the motion of the electron shell caused by the rotational motion of the nuclei along small circles with the angular frequency of the degenerate vibration, and the positive one, corresponding to the electron motion caused by a deformation wave running around the molecular contour in the opposite direction. The absolute value of the first part increases, and that of the second one decreases, with an increase of the effective charge ζ of 1s atomic orbitals. In contrast to the definitely negative value gzz,elrot, the electronic contribution to the vibrational g-factor gzz,elvib changes its sign as the effective charges ζ of atomic orbitals increase; it is positive when ζ < 1.26, and negative when ζ < 1.26. For ζ = 1.07, it was found that gzz,elrot = -0.0198 (which agrees with the calculations of other authors) and gzz,elvib = +0.095. 8 refs., 3 figs., 3 tabs