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...

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Bibliografski detalji
Glavni autori: Palma, J, Clary, D
Format: Journal article
Jezik:English
Izdano: 2001