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/content/aip/journal/jcp/140/5/10.1063/1.4864360
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/content/aip/journal/jcp/140/5/10.1063/1.4864360
2014-02-07
2016-12-08

Abstract

The fourth-age quantum chemical code GENIUSH is used for the variational determination of rotational-vibrational energy levels corresponding to reduced- and full-dimensional models of , a molecular ion exhibiting several strongly coupled large-amplitude motions. The computations are supplemented with one- and two-dimensional analytic results which help to understand the peculiar rovibrational energy-level structure computed correctly for the first time. An unusual aspect of the results is that the canonical Eckart-embedding of molecule-fixed axes, a cornerstone of the computational spectroscopy of semirigid molecules, is found to be inadequate. Furthermore, it is shown that while the 1D “active torsion” model provides proper results when compared to the full, 9D treatment, models excluding the torsion have limited physical significance. The structure of the rovibrational energy levels of proves that this is a prototypical astructural molecule: the rotational and vibrational level spacings are of the same order of magnitude and the level structure drastically deviates from that computed via perturbed rigid-rotor and harmonic-oscillator models.

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