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The following article appeared in The Journal of Chemical Physics 119, 646-650 (2003) and may be found at A. Brown et al., J. Chem. Phys. 119, 8790 (2003).
Classical and quasiclassical spectral analysis of CH5+ using an ab initio potential energy surface
Alex Browna,b, Bastiaan J. Braamsc, Kurt Christoffela,d, Zhong Jina and Joel m. Bowmana
aDepartment of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322
bPermanent Address: Department of Chemistry, University of Alberta, Edmonton, AB, T6G 2G2, Canada
cCourant institute of Mathematical Sciences, New york University, New York, NY 10012-1185
dPermanent Address: Department of Chemistry, Augustana College, Rock Island, Illinois, 61201-2296
Abstract
We report a potential energy surface and calculations of power spectra for CH5+. The potential surface is obtained by precise fitting of MP2/cc-pVTZ electronic energies and gradients, which are obtained in classical direct-dynamics calculations. The power spectra are obtained using standard microcanonical classical and novel quasiclassical calculations of the velocity autocorrelation function, from which the power spectrum is obtained in the usual way. Both calculations agree qualitatively that the overall spectrum is quite complex; however, the latter calculations indicate that some spectral features may be assignable.
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Last updated August 8, 2003.