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Near-dissociation states and coupled potential curves for the HeN+ complex.

Soldán, P. and Hutson, J. M. (2002) 'Near-dissociation states and coupled potential curves for the HeN+ complex.', Journal of chemical physics., 117 (7). pp. 3109-3119.

Abstract

The near-dissociation microwave rovibronic spectra of HeN+ [Carrington et al., Chem. Phys. Lett. 262, 598 (1996)] are used to obtain coupled potential energy curves for the six electronic states correlating with He+N+ 3P0, 3P1, and 3P2. High-quality ab initio calculations are carried out, using a spin-restricted open-shell coupled-cluster method with an augmented correlation-consistent quintuple-zeta basis set (aug-cc-pV5Z). Fully coupled calculations of bound and quasibound states are performed, including all six electronic states, and suggest two possible assignments of the observed transitions. The potentials are then morphed (scaled) to reproduce the experimental frequencies. One of the two assignments, designated SH1, is preferred because it gives a more satisfactory explanation of the observed hyperfine splittings. The corresponding morphed potential has well depths of 1954 cm−1 and 192 cm−1 for the spin-free 3Σ− and 3Π curves, respectively.

Item Type:Article
Additional Information:ISI:000177202300014
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.1493176
Publisher statement:© 2002 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 117, 3109 (2002) and may be found at http://dx.doi.org/10.1063/1.1493176
Date accepted:21 May 2012
Date deposited:19 August 2015
Date of first online publication:August 2002
Date first made open access:No date available

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