Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.

Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential.

We study the reaction Cl + CH(4)--> HCl + CH(3) using a 2-D potential energy surface obtained by fitting a double Morse analytical function to high level (CCSD(T)/cc-pVTZ//MP2/cc-pVTZ)ab initio data. Dynamics simulations are performed in hyperspherical coordinates with the close-coupled equat...

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Bibliographic Details
Main Authors:	Banks, S, Clary, D
Format:	Journal article
Language:	English
Published:	2007

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