Complete-active-space self-consistent-field and contracted configuration-interaction study of the electron correlation in Ne,F−,Ne+, and F

Abstract

The complete-active-space self-consistent-field (SCF) and externally contracted multireference configuration-interaction (CI) methods are employed for the calculation of the electron correlation contribution to the electron affinity of F and ionization potential of Ne. The calculations are performed in the truncated Gaussian-type orbital (GTO) basis set approximation. The results of the complete-active-space (CAS) SCF approach are lower by about 0.6 eV than the experimental values. The most elaborate contracted CI calculations yield the fluorine atom electron affinity equal to 3.09 eV (expt. 3.400 eV) and the neon atom ionization potential equal to 21.25 eV (expt. 21.63 eV).