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Microwave electronic spectrum of the Ne⋯Ne+ long-range complex : the interaction potential.

Carrington, A. and Gammie, D. I. and Page, J. C. and Shaw, A. M. and Hutson, J. M. (2002) 'Microwave electronic spectrum of the Ne⋯Ne+ long-range complex : the interaction potential.', Journal of chemical physics., 116 (9). pp. 3662-3669.

Abstract

The full interaction potential between Ne(1S) and Ne+(2P) is determined by least-squares fitting of potential parameters to spectroscopic data, principally from the near-dissociation microwave spectra of the Ne+2 complex. The potential obtained in this way incorporates the potential curves for all six electronic states correlating with Ne(1S)+Ne+(2P) and the couplings between them. Coupled-channel calculations on the potential take account of breakdown of the Born–Oppenheimer approximation and provide an accurate description of the microwave rovibronic spectrum involving levels within ∼10 cm−1 of the first dissociation limit. The Ne+2 ions are both vibrationally and rotationally hot: the spectrum involves levels up to at least J=25/2 and there is evidence for transitions involving levels near the second dissociation limit. The long-range levels involved have 〈r〉 up to 12 Å, compared with an equilibrium bond length of 1.756 Å for the ground electronic state. The long-range parameters of the interaction can be extracted from the fit and are compared with recent theoretical values.

Item Type:Article
Additional Information:ISI:000173888400016
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.1436111
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 116, 3662 (2002) and may be found at http://dx.doi.org/10.1063/1.1436111
Date accepted:No date available
Date deposited:19 August 2015
Date of first online publication:March 2002
Date first made open access:No date available

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