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

Meuwly, M.; Hutson, J.M.

doi:10.1063/1.478208

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

Meuwly, M.; Hutson, J.M.

Authors

M. Meuwly

Professor Jeremy Hutson j.m.hutson@durham.ac.uk
Professor

Abstract

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)].

Citation

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. https://doi.org/10.1063/1.478208

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
DOI	https://doi.org/10.1063/1.478208

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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 http://dx.doi.org/10.1063/1.478208