M. Meuwly
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. (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 |
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Copyright Statement
© 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 112, 592 (2000) and may be found at http://dx.doi.org/10.1063/1.480552
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