The ground state vinylidene–acetylene isomerization was investigated by ab initio molecular electronic structure theory. The coupled-cluster method with single, double, and noniterative inclusion of triple excitations [CCSD(T)]; with single, double, and noniterative inclusion of triple and quadruple excitations [CCSD(TQ)]; and with full single, double, and triple excitations (CCSDT) were used to treat the effect of electron correlation. Several correlation-consistent polarized valence basis sets, cc-pVXZ, were employed. Theoretical limiting values of the energetics of the reaction were then deduced from the series of computations. With zero-point energy correction, the energy of reaction is −42.95 kcal/mol and the reaction barrier is 1.5 kcal/mol. Both agree excellently with experimental values.
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22 February 1997
Research Article|
February 22 1997
Extended ab initio studies of the vinylidene–acetylene rearrangement
J. Chem. Phys. 106, 3237–3242 (1997)
Article history
Received:
September 16 1996
Accepted:
November 21 1996
Citation
Nai-yuan ChangMin-yi ShenChin-hui Yu; Extended ab initio studies of the vinylidene–acetylene rearrangement. J. Chem. Phys. 22 February 1997; 106 (8): 3237–3242. https://doi.org/10.1063/1.473422
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