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Department of Chemistry

Publication details for Prof. Jeremy M. Hutson

Meuwly, M. & Hutson, J.M. (2000). Intermolecular potential energy surfaces and bound states in F–HF. Journal of Chemical Physics 112(2): 592-600.

Author(s) from Durham

Abstract

Semiempiricalpotential 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+HFreaction.