| Abstract
| - Diffusion Monte Carlo simulations are used to investigate the effects of deuteration on the fluxionality ofCH5+ or CD5+, using an ab initio potential surface, developed by Jin, Braams, and Bowman [J. Phys. Chem.2006, 110, 1569]. We find that partial deuteration quenches the fluxional behavior. The spectral consequencesare also investigated. We find that, while CH5+ and CD5+ are nearly spherical tops, partial deuteration breaksthe rotational symmetry and the mixed isotopologues are generally better characterized as symmetric tops. Inaddition, we investigate the effects of deuteration on the low-resolution vibrational spectrum and anticipatethat signatures of this delocalization will be observable in the vibrational spectrum.
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