Journal of Chemical Physics, Vol.112, No.2, 592-600, 2000
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 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.