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Quantum Deconstruction of the Infra-Red Spectrum of CH5+

Published

Author(s)

X Huang, A B. McCoy, Joel M. Bowman, L M. Johnson, Feng Dong, Chandra Savage, David Nesbitt

Abstract

We present two quantum calculations of the infra-red spectrum of CH5u+ using full dimensional, ab initio-based potential energy and dipole moment surfaces. The calculated spectra compare well with the recent experimental Laser Induced Reaction (LIR) spectrum taken at 110 K over a large spectral range [O. Asvany, et al., Science 309, 1219 (2005], except below 1000 cm-1 where the LIR spectrum shows no absorption. The present calculations find substantial absorption features below 1000 cmu-1, in qualitative agreement with the classical calculation of the spectrum also reported by Asvany et al. 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 (2825-3050 cmu-1) are also reported, and assignments of the band origins are made, based on the present quantum calculations.
Citation
Science
Volume
311

Keywords

CH^d5+, fluxional molecules, large amplitude motion

Citation

Huang, X. , McCoy, A. , Bowman, J. , Johnson, L. , Dong, F. , Savage, C. and Nesbitt, D. (2006), Quantum Deconstruction of the Infra-Red Spectrum of CH<sub>5</sub>+, Science (Accessed April 14, 2024)
Created December 31, 2005, Updated October 12, 2021