Collect. Czech. Chem. Commun. 1981, 46, 179-193

Calculations of quartet state spectra for diatomic species by INDO CI method including spin-orbit coupling perturbation

Boris F. Minaev and Rudolf Zahradník

J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


Transition dipole moments for quartet-doublet transitions in diatomic species (NO, O+2 and CF) have been calculated on the basis of the INDO CI method and spin-orbit coupling (SOC) has been taken into account as a perturbation. Qualitative description of the first excited quartet and doublet states and occurrence of quartet states in photoelectron spectra are briefly discussed. The intensity and polarization of the components of the a4*P - X2*P transitions in NO and O+2 and the a4Σ- - X2*P transition in CF have been calculated. Fine structure constants (SOC constant A for 2*P and 4*P states, spin-rotation and zero-field splitting for the 4Σ- state) have been obtained and compared with experiment where possible.