CONFIGURATION-INTERACTION POTENTIAL-ENERGY AND DIPOLE-MOMENT FUNCTIONS FOR 13 22 ELECTRON DIATOMICS

Singles and doubles CI with a large Gaussian basis set has been used to calculate potential energy and dipole moment functions for the following series of 22 electron diatomics: AlF, SiF+, AlO-, SiO, PO +, SiN-, PN, NS+, CP-, CS, CCl +, BS-, and BCl. A size consistency correction was applied to the CI-SD potentials to obtain results designated CI-SD(s). The calculations on the neutral species were used to correct the ab initio values of r e and ωe for the ions, resulting in agreement with experiment to within 0.002 Å for re and 10 cm-1 for ωe in those cases where high resolution spectroscopic results were available (CCl+, SiF+, and PO+), and predictions for the spectra of the other five ions are expected to be of similar accuracy. The CI-SD(s) corrected values for CCl+, SiF+, and PO+ are somewhat closer to experiment than our earlier corrected MP4SDQ values, and the problems with RHF → UHF instability encountered in the MP4SDQ calculations of vibrational constants of certain species do not appear to affect the present work. Dipole moment matrix elements have been calculated from the CI-SD dipole moment functions and CI-SD(s) potential functions. © 1990 American Institute of Physics.