What is it about?
Hydrogen abstraction from methane by methyl is computed by quantum chemical methods and then symmetrized by properly defining the reaction coordinate. The theoretical barriers are then fitted with the barriers defined by the parabolic and Eckart functions. Rate constants for the hydrogen and deuterium-abstraction processes via tunneling at low temperatures are then computed.
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Why is it important?
The present paper differs from the earlier papers in that the height and width of the adiabatic barriers through which tunneling occurs are not determined empirically but derived quantum chemically. The conventional one-dimensional approach for tunneling is valid provided the two (or more) degrees of freedom governing the tunneling are implicitly present in the one-dimensional reaction coordinate.
Perspectives
Present analysis shows that in an isolated system at very low temperatures, tunneling of hydrogen is not too slow and it should be observable.
E.J. Padma Malar
University of Madras
Read the Original
This page is a summary of: Quantum chemical calculation of the barrier for tunneling of hydrogen in hydrogen abstraction from methane by methyl, International Journal of Quantum Chemistry, January 1992, Wiley,
DOI: 10.1002/qua.560410211.
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