Predicted Landé g-factors for open shell diatomic molecules

Abstract The program D uo (Yurchenko et al., 2016) provides direct solutions of the nuclear motion Schrodinger equation for the (coupled) potential energy curves of open shell diatomic molecules. Wavefunctions from D uo are used to compute Lande g -factors valid for weak magnetic fields; the results are compared with the idealized predictions of both Hund’s case (a) and Hund’s case (b) coupling schemes. Test calculations are performed for AlO, NO, CrH and C 2 . The computed g J ’s both provide a sensitive test of the underlying spectroscopic model used to represent the system and an indication of whether states of the molecule are well-represented by the either of the Hund’s cases considered. The computation of Lande g -factors is implemented as a standard option in the latest release of D uo .