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Department of Chemistry

Publication details for Prof. Jeremy M. Hutson

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

Author(s) from Durham

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.

Notes

ISI:000173888400016