Nuclear moments and hyperfine structure anomaly for gadolinium

In the predissociation of the C state of the N 2 + radical cation, the spin - orbit coupling plays an important role. In figure 1 we show the integrals of the spin - orbit coupling as a function of the distance calculated with the same basis set as used in [ 1 ] and the CASSCF wavefunctions. Only the couplings between the states lying close to the C-state have been considered. The largest spin - orbit coupling has been calculated between the C and d , the smallest coupling between the C and states. The shapes of the functions reflect the changes of the electronic wavefunctions with increasing internuclear distance. The e state has a zero spin - orbit integral with the nearby quartet or doublet states of ungerade symmetry (see figure 3 of [ 1 ]). We are grateful to H Lefebvre-Brion for communicating this error to us. Figure 1. CASSCF spin - orbit integrals of N 2 + as a function of the internuclear distance. [1] Hochlaf M, Chambard G and Rosmus P 1997 J. Phys. B: At. Mol. Opt. Phys. 30 4509