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...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2007
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