Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(P-3)
A simple procedure for improving the calculation of rate constants from reduced dimensionality reaction probabilities is described. In this procedure, the necessary energy-shifting correction is performed using the adiabatic energies at a generalized transition state (RD-GTS). The simple procedure i...
| Auteurs principaux: | , |
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| Format: | Journal article |
| Langue: | English |
| Publié: |
2001
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