EXCITED-STATES OF THE PF- A THEORETICAL TREATMENT( AND NCL+ IONS )

This paper presents a comprehensive theoretical treatment of the low-l ying electronic states of the molecular ions PF+ and NCl+. CASSCF + CI calculations have been made with the correlation-consistent valence t riple-zeta basis sets. For PF+ only four states (X (II)-I-2, A (2) Sig ma(+), 1 (II)-I-4, 1 (4) Sigma(-)) states have bound potential energy curves. In the case of NCl+ there are many more bound states, namely X (II)-I-2, 2 (II)-I-2, 3 (II)-I-2, 2 (2) Sigma(+), 2 (2) Sigma(-), (2) Delta, 1 (II)-I-4, 1 (4) Sigma(-). Spectroscopic constants have been calculated for these states and should be reasonable predictions for t he experimental values.