ROTATION-VIBRATION ENERGIES OF PROTONATED ACETYLENE $C_{2}H_{3}^{+}$

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1986

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Ohio State University

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Ab initio studies predict that protonated acetylene has two possible equilibrium structures separated by a low barrier. The potential function can be expressed in terms of an angle that describes the rotation of the three H atoms around the C-C core, and it features two alternating sets of minima corresponding to either possible structure, with a $\pi/6$ periodicity. We have applied the semirigid bender model, with the necessary modifications for a periodic potential, to study the rotation and `internal rotation' energy levels of this ion, and the variation with the energy difference and barrier height between the two structures.

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Address: Herzberg Institute of Astrophysics, National Research Council, Ottawa, Ontario, Canada KIA OR6.
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http://hdl.handle.net/1811/17000

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989