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Potential energy surfaces and bound states for the open-shell van der Waals cluster Br–HF

Meuwly, M.; Hutson, J.M.

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Authors

M. Meuwly



Abstract

Semiempiricalpotential energy surfaces for the lowest three electronic states of the open-shell complex Br–HF are constructed, based on existing empirical potentials for Kr–HF and Kr–Ne and coupled-clusterelectronic structure calculations for Br–Ne. Coupled cluster calculations are also described for He–F, Ne–F and Ar–F. Electrostaticinteractions that arise from the quadrupole of the Br atom and the permanent multipoles of HF are also included in the Br–HF surfaces. The well depth of the lowest adiabatic surface is found to be 670 cm−1 at a linear equilibrium geometry. The results of helicity decoupled and full close-coupling calculations of the bound states of the complex are also described. The ground state, with total angular momentum projection quantum number |P|=3/2, is found 435 cm−1 below dissociation to Br (2P3/2)+HF (j=0). The lowest-frequency intermolecular bending and stretching vibrations are predicted around 145 and 211 cm−1, respectively. Parity splittings are found to be extremely small for bound states with projection quantum number |P|=3/2. The relevance of the results to recently recorded spectra of Br–HF is discussed.

Citation

Meuwly, M., & Hutson, J. (2003). Potential energy surfaces and bound states for the open-shell van der Waals cluster Br–HF. The Journal of Chemical Physics, 119(17), 8873-8881. https://doi.org/10.1063/1.1615238

Journal Article Type Article
Acceptance Date Aug 11, 2003
Publication Date Nov 1, 2003
Deposit Date Aug 19, 2015
Publicly Available Date Mar 29, 2024
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 119
Issue 17
Pages 8873-8881
DOI https://doi.org/10.1063/1.1615238

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Copyright Statement
© 2003 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 119, 8873 (2003) and may be found at http://dx.doi.org/10.1063/1.1615238




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