1. A computational study of the reaction of C2 with CH4
- Author
-
Steven L. Richardson and Joseph S. Francisco
- Subjects
Exothermic reaction ,symbols.namesake ,Standard enthalpy of reaction ,Ab initio quantum chemistry methods ,Computational chemistry ,Chemistry ,Energetics ,Biophysics ,symbols ,Physical and Theoretical Chemistry ,Condensed Matter Physics ,Titan (rocket family) ,Molecular Biology - Abstract
Ab initio calculations are used to investigate the energetics of the reaction of C2(X 1Σ+ g) with CH4. The heat of reaction is predicted to be exothermic by 5·4 kcal mol-1 and the barrier height is 0·2 kcal mol-1 at the QCISD(T)/6-311++G(2df,2p)//UMP2/6-311G(2df,2p) level of theory. The implications of the results are discussed in terms of their importance to the atmospheric evolution of ethane oceans on Titan.
- Published
- 1994
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