Tunnelling and the kinetic isotope effect in CH3 + CH4 → CH4 + CH3: An application of semiclassical transition state theory
One-dimensional semiclassical transition state theory is applied to study the rate constants of the CH 3 +CH 4 reaction and its hydrogen-substituted isotopic analogues. This requires calculation of vibrational frequencies at the reactant, product and transition states, and the anharmonic constants o...
| Main Authors: | , , |
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| Format: | Journal article |
| Published: |
Elsevier
2018
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