Theoretical study of the dipole moment of oxygen monofluoride (OF)

The ground-state potential curve and dipole-moment function of OF are calculated theoretically using the complete active-space self-consistent-field levels, externally contracted configuration-interaction levels, or multireference (singles plus doubles) configuration-interaction levels. Both an extended Gaussian basis set and a double-zeta-plus-polarization basis set were applied. The results are presented in extensive tables and graphs. Best results are achieved using a large Gaussian basis set and taking the valence-correlation energy into account. It is suggested that OF may best be detected by its laser-magnetic-resonance spectrum in the IR.