Quantum Deconstruction of the Infrared Spectrum of CH5+

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Science  06 Jan 2006:
Vol. 311, Issue 5757, pp. 60-63
DOI: 10.1126/science.1121166

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We present two quantum calculations of the infrared spectrum of protonated methane (CH5+) using full-dimensional, ab initio–based potential energy and dipole moment surfaces. The calculated spectra compare well with a low-resolution experimental spectrum except below 1000 cm–1, where the experimental spectrum shows no absorption. The present calculations find substantial absorption features below 1000 cm–1, in qualitative agreement with earlier classical calculations of the spectrum. The major spectral bands are analyzed in terms of the molecular motions. Of particular interest is an intense feature at 200 cm–1, which is due to an isomerization mode that connects two equivalent minima. Very recent high-resolution jet-cooled spectra in the CH stretch region (2825 to 3050 cm–1) are also reported, and assignments of the band origins are made, based on the present quantum calculations.

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