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Temperature dependence of hydrogen transfer reactions via tunneling at low temperatures

Chandra, AK and Rao, Sreedhara V (1993) Temperature dependence of hydrogen transfer reactions via tunneling at low temperatures. In: International Journal of Quantum Chemistry, 47 (6). pp. 437-448.

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In this paper, we present a symmetrical and adiabatic reaction path for hydrogen transfer from methane by methyl by an ab initio method using the 6-31G** basis set with the MP2 corrections for UHF/6-31G** optimized geometries. The theoretical barrier is fitted with the symmetric Eckart function. We, then, take thermal averages of the rate constant (k) considering the discrete nature of the C-H oscillators and the continuous character of the various low-frequency modes of the composite system. Finally, we present a linear relation between log k and temperature. It is shown that this relation gives a good description of the kinetic results of both thermal and photochemical H-transfer reactions in the region of low temperatures.

Item Type: Journal Article
Publication: International Journal of Quantum Chemistry
Publisher: John Wiley & Sons, Inc.
Additional Information: The copyright belongs to John Wiley & Sons, Inc.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 14 Feb 2007
Last Modified: 19 Sep 2010 04:21
URI: http://eprints.iisc.ac.in/id/eprint/3972

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