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

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

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)].

Item Type:Article
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.478208
Publisher 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
Date accepted:28 October 1998
Date deposited:19 August 2015
Date of first online publication:February 1999
Date first made open access:No date available

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