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Intermolecular potential energy surfaces and bound states in F–HF.

Meuwly, M. and Hutson, J.M. (2000) 'Intermolecular potential energy surfaces and bound states in F–HF.', Journal of chemical physics., 112 (2). pp. 592-600.

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.

Item Type:Article
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.480552
Publisher 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
Date accepted:12 October 1999
Date deposited:19 August 2015
Date of first online publication:January 2000
Date first made open access:No date available

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