AN AB-INITIO STUDY OF THE EXCITED-STATES OF THE MOLECULAR-IONS NF+ AND PCL+

This paper presents a comprehensive theoretical treatment of the low-l ying electronic stales of the molecular ions NF+ and PCl+ correlating with the lowest dissociation asymptote N+, P+ (P-3) + F; Cl(P-2). CASS CF + CI calculations have been made with the correlation-consistent va lence quadruple-zeta basis sets. Relatively few states (X(2) Pi, A(2) Pi, 1(4) Sigma(-), 1(4) Pi) are bound. Spectroscopic constants are cal culated for the bound states, and it is suggested that the A(2) Pi --> X(2) Pi system should be observable for NF+.