Collect. Czech. Chem. Commun. 1979, 44, 3452-3457

Quantum mechanical tunnelling in the processes D + H2 → DH + H and CH4 + H → CH3 + H2. Eckart's tunnelling corrections for rate constants given by ab initio calculations

Petr Čársky

J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


Results of the best reported ab initio calculations are used to evaluate the rate constants of the title processes by means of the transition state theory. The computed rate constants are corrected for the quantum mechanical tunnelling by the Eckart's one-dimensional approach and comparison is made with experimental rate data