A SIMPLE FACTORIZATION SCHEME TO PREDICT IVR RATES IN MEDIUM-SIZED ORGANIC MOLECULES
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Date
1998
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Ohio State University
Abstract
Other factors being equal, it has long been assumed that the IVR rate will decrease as the symmetry of the molecule increases. Recently, Callegari, et al. observed no trend: increasing rates of IVR in a progression from s-triazine to pyrrole to benzene in the first CH stretching overtone bands. The simple factorization method previously $developed^{a}$ has been applied to these systems. Using an anharmonic normal mode basis set for off-diagonal matrix element calculations and the MFD $method^{b}$, good agreement for the linewidths of pyrrole and s-triazine are obtained with only one adjustable parameter.
Description
$^{a}$xD. Madsen, R. Pearman, M. Gruebele, J. Chem. Phys. 106(14), 5874, (1997). $^{b}$ M. Gruebele, J. Phys. Chem. 100, 12183, (1996).
Author Institution: Department of Chemistry and Beckman Institute for Advanced Science and Technology, University of Illinois
Author Institution: Department of Chemistry and Beckman Institute for Advanced Science and Technology, University of Illinois