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

Carrington, Alan, Gammie, David I., Page, Josephine C., Shaw, Andrew M. and Hutson, Jeremy M. (2002) Microwave electronic spectrum of the Ne ? ? ? Ne+ long-range complex: the interaction potential. Journal of Chemical Physics, 116 (9), 3662-3669. (doi:10.1063/1.1436111).

Abstract

The full interaction potential between Ne(S-1) and Ne+(P-2) 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(S-1)+Ne+(P-2) 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 Angstrom, compared with an equilibrium bond length of 1.756 Angstrom 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.

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