Characterization of the minimum energy paths and energetics for the reaction of vinylidene with acetylene

Stephen P. Walch, Peter R. Taylor
1995 Journal of Chemical Physics  
The reaction of vinylidene (CH2C) with acetylene may be an initiating reaction in soot formation. We report minimum energy paths and accurate energetics for a pathway leading to vinylacetylene and for a number of isomers of C4H4. The calculations use complete active space self-consistent field (CASSCF) derivative methods to characterize the stationary points and internally contacted configuration interaction (ICCI) and/or coupled cluster singles and doubles with a perturbational estimate of
more » ... le excitations [CCSD(T)] to determine the energetics. We find an entrance channel barrier of about 5 kcal/mol for the addition of vinylidene to acetylene, but no barriers above reactants for the reaction pathway leading to vinylacetylene.
doi:10.1063/1.470583 fatcat:vhogcj3nrndapkgvvcr64wad3e