Intermolecular potential energy surfaces and bound states in F-HF

Abstract

Semiempirical potential energy surfaces for F-HF are constructed, based on recent Ne-HF, Ne-F, and Ne-Ne potentials. The electrostatic forces due to the quadrupole of the F atom are included. The potentials are presented in diabatic and adiabatic representations, with and without spin-orbit coupling. Fully coupled bound-state calculations are carried out, and the resulting energy levels and wave functions are analyzed. The well depth is 317 cm-1, and the ground state is bound by 174 cm-1. The complex is a promising candidate for spectroscopic observation, which would provide detailed information on the potential energy surfaces in the entrance and exit valleys of the F+HF reaction. © 2000 American Institute of Physics.