Quantum reactive scattering of H + hydrocarbon reactions.
A practical quantum-dynamical method is described for predicting accurate rate constants for general chemical reactions. The ab initio potential energy surfaces for these reactions can be built from a minimal number of grid points (average of 50 points) and expressed in terms of analytical functiona...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2006
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