Intermolecular potential energy surfaces and bound states in F-HF

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 t he quadrupole of the F atom are included. The potentials are presented in d iabatic 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 infor mation on the potential energy surfaces in the entrance and exit valleys of the F+HF reaction. (C) 2000 American Institute of Physics. [S0021-9606(00) 00502-X].