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The potential energy surface and near-dissociation states of He-H+2

Meuwly, M.; Hutson, J.M.

The potential energy surface and near-dissociation states of He-H+2 Thumbnail


M. Meuwly


The potential energy surface for the ground state of He-H+2 is calculated using ab initio QCISD(T) calculations and a correlation-consistent basis set. The geometries chosen include all combinations of 21 intermolecular distances R, three H-H distances r, and seven Jacobi angles θ. The final potential is fitted to a functional form that incorporates the correct long-range behavior. Close-coupling calculations of both low-lying and near-dissociation vibration-rotation states are carried out. The results are expected to be of assistance in assigning the microwave spectra of He-H+2 in near-dissociation states [Carrington et al., Chem. Phys. Lett. 260, 395 (1996)].


Meuwly, M., & Hutson, J. (1999). The potential energy surface and near-dissociation states of He-H+2. The Journal of Chemical Physics, 110(7), 3418-3427.

Journal Article Type Article
Acceptance Date Oct 28, 1998
Publication Date Feb 15, 1999
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 110
Issue 7
Pages 3418-3427


Published Journal Article (642 Kb)

Copyright Statement
© 1999 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 110, 3418 (1999) and may be found at

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