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Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory

Lorant, François and Behar, Françoise and Goddard, William A., III and Tang, Yongchun (2001) Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory. Journal of Physical Chemistry A, 105 (33). pp. 7896-7904. ISSN 1089-5639. doi:10.1021/jp004094a.

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The simple carbon−carbon scission of ethane is investigated by performing quantum mechanical calculations. The approach described in this paper was developed to determine dissociation rate constants for both small and large organic molecules, such as n-alkanes or alkyl-benzenes, for reasonable ranges of computation time and accuracy. The methodology that we propose is based on generalized transition state theory, where transition states are defined along rate constant profiles and not along potential energy curves. Simulations reported in this paper aim to validate this methodology by examining the dissociation of ethane. Calculations, performed at the DFT B3:LYP 6-31G** theory level, correctly account for the looseness of the transition state as a function of temperature. Dissociation activation parameters obtained by this method are in good agreement with data available in the literature. Despite the assumptions made, the order of magnitude and the specific temperature dependence of rate constants for methyl recombination are also fairly predicted.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2001 American Chemical Society. Received: November 7, 2000; In Final Form: March 29, 2001. Publication Date (Web): July 26, 2001. We gratefully acknowledge Dr. Paul Kralert and an anonymous reviewer for their very helpful comments and advises on his paper.
Issue or Number:33
Record Number:CaltechAUTHORS:20170510-105615482
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Official Citation:Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory François Lorant, Françoise Behar, William A. Goddard, III, and Yongchun Tang The Journal of Physical Chemistry A 2001 105 (33), 7896-7904 DOI: 10.1021/jp004094a
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77342
Deposited By: Tony Diaz
Deposited On:16 May 2017 20:26
Last Modified:15 Nov 2021 17:30

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