New rotation–vibration band and potential energy function of NeH + in the ground electronic state

• Published in: Journal of molecular structure Vol. 695; pp. 5 - 11
• Main Authors: Civiš, S., Šebera, J., Špirko, V., Fišer, J., Kraemer, W.P., Kawaguchi, K.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.06.2004
• Subjects: NeH; Potential curve; Ro-vibrational bands; NeH; Ro-vibrational bands; Potential curve
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2003.11.041

The Fourier transform emission spectrum of 20NeH + in its 1Σ + ground electronic state was observed in the infrared spectral region at an apodized resolution of 0.02 cm −1. The wavenumbers of the observed lines were assigned and fitted within the framework of the Dunham expansion and reduced potential curve (RPC) methods making use of ab initio potentials calculated to high accuracy. Of the total of 122 lines observed, 40 lines are newly assigned, including the new 4→3 vibrational band. The global potential energy function arising from the RPC analysis provides a very close description of the mobility data for H + and D + ions in Ne gas and of the long-range induction interaction data thus indicating high reliability of its predictive power.