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Spectroscopy of H +3 with energies above the barrier to linearity: rovibrational transitions in the range of 10,000–14,000 cm−1

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Abstract

Based on a recently extended potential energy surface for H +3 with a highly reliable form of the topology of the surface far beyond the barrier to linearity, rovibrational frequencies in the range of 10,000–14,000 cm−1 have been derived and are compared with new experiments. The computed transition frequencies reproduce experimental transitions mostly within a few tenths of a wavenumber, if non-adiabatic effects are crudely simulated using different reduced masses for vibrational and rotational motions. Deviations can only be compensated if non-adiabatic effects are treated more rigorously.

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Acknowledgments

Support from HRZ-Siegen (Rubens-Cluster) is gratefully acknowledged. Thanks to A. Alijah and M. Khoma for many stimulating discussions. This work is supported by the Deutsche Forschungsgemeinschaft.

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  1. Theoretische Chemie, Universität Siegen, 57068, Siegen, Germany

    Ralph Jaquet

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  1. Ralph Jaquet
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Correspondence to Ralph Jaquet.

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Dedicated to the memory of Professor Jürgen Hinze and published as part of the Hinze Memorial Issue.

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Jaquet, R. Spectroscopy of H +3 with energies above the barrier to linearity: rovibrational transitions in the range of 10,000–14,000 cm−1 . Theor Chem Acc 127, 157–173 (2010). https://doi.org/10.1007/s00214-009-0711-0

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