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Understanding transition state theory
Let's say we have standard chemical reaction given by
$$A-B + C \leftrightharpoons [A\cdot\cdot B\cdot\cdot C]^{\dagger} \rightarrow A +B-C$$
I want to estimate the pre-exponential factor of this ...
- 219
4
votes
2
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387
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Why only molecules with three or more atoms undergo unimolecular reaction?
Only molecules with three or more atoms undergo unimolecular reactions. A diatomic molecule cannot dissociate in this way because it has a single mode of vibrational freedom. If this mode is excited ...
- 579
2
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0
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106
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rate constant via flux-flux correlation function for linear potential energy surface
How does one calculate fully quantum mechanical rate ($\kappa$) in the golden-rule approximation for two linear potential energy surfaces?
Attempt:
Miller (83) proposes $\kappa=\int{Tr[\exp{(-\beta\...
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