A theoretical glance at CH5+ rotations

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Science  03 Jun 2016:
Vol. 352, Issue 6290, pp. 1186-1187
DOI: 10.1126/science.352.6290.1186-f

For most molecules, it is possible to decompose the internal motion of the nuclei into rotations and vibrations. In the case of CH5+, things are not so simple. The rapid shuffling of hydrogens every which way about the central carbon causes inextricable mixing of rotations and vibrations and greatly complicates assignment of the dense spectrum. Wang and Carrington Jr. report theoretical calculations of rotational energy levels (J > 0) with fixed C-H stretch coordinates. They propose an assignment that differs from that of a recent experiment. The experimentalists assumed that they saw molecules of just one parity. The new assignment can only be correct if molecules of both parities exist in the experiment.

J. Chem. Phys. 10.1063/1.4948549 (2016).

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