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

Meuwly, M.; Hutson, J. M.

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. M. (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
• Public URL: https://durham-repository.worktribe.com/output/1450537