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Issue 5, 2005
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Experimental and theoretical investigation of the A 3Π–X 3Σ transition of NH/D–Ne

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Abstract

A study of NH/D–Ne was undertaken to investigate the structure of this complex and examine the ability of high-level theoretical methods to predict its properties. The A 3Π–X 3Σ transition was characterized using laser induced fluorescence measurements. Results from theoretical calculations were used to guide the interpretation of the spectra. Two-dimensional potential energy surfaces were calculated using second-order multireference perturbation theory with large correlation consistent basis sets. The potential energy surfaces were used to predict the ro-vibronic structure of the A–X system. Calculated ro-vibronic energy level patterns could be recognized in the spectra but quantitative discrepancies were found. These discrepancies are attributed to incomplete recovery of the dynamical correlation energy.

Graphical abstract: Experimental and theoretical investigation of the A 3Π–X 3Σ− transition of NH/D–Ne

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Publication details

The article was received on 01 Oct 2004, accepted on 24 Nov 2004 and first published on 06 Jan 2005


Article type: Paper
DOI: 10.1039/B415253K
Phys. Chem. Chem. Phys., 2005,7, 846-854

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    Experimental and theoretical investigation of the A 3Π–X 3Σ transition of NH/D–Ne

    G. Kerenskaya, U. Schnupf, M. C. Heaven, A. V. D. Avoird and G. C. Groenenboom, Phys. Chem. Chem. Phys., 2005, 7, 846
    DOI: 10.1039/B415253K

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