Intermolecular potential energy surfaces and bound states in F–HF

Meuwly, M.; Hutson, J. M.

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.

Citation

Meuwly, M., & Hutson, J. M. (2000). Intermolecular potential energy surfaces and bound states in F–HF. The Journal of Chemical Physics, 112(2), 592-600. https://doi.org/10.1063/1.480552

• Journal Article Type: Article
• Acceptance Date: Oct 12, 1999
• Publication Date: Jan 8, 2000
• Deposit Date: Jun 24, 2013
• Publicly Available Date: Aug 19, 2015
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 1089-7690
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 112
• Issue: 2
• Pages: 592-600
• DOI: https://doi.org/10.1063/1.480552
• Public URL: https://durham-repository.worktribe.com/output/1453485