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Author(s):   Peeters, J.; Ceursters, B.; Minh, H.; Nguyen, T.; Nguyen, M.T.
Title:   The Reaction of C2H with H2: Absolute Rate Coefficient Measurements and Ab Initio Study
Journal:   J. Chem. Phys.
Volume:   116
Page(s):   3700 - 3709
Year:   2002
Reference type:   Journal article
Squib:   2002PEE/CEU3700-3709

Reaction:   H2 + ·C2HC2H2 +
Reaction order:   2
Temperature:   295 - 666 K
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Pressure dependence:   None reported
Comments:   Ab initio molecular orbital calculations up to the coupled-cluster theory including all single and double excitations plus perturbative corrections for the triples, UCCSD(T), with the 6-311++G(d,p) basis set for geometry optimizations and the aug-cc-pVTZ for electronic energy single points, revealing that the direct hydrogen abstraction yielding acetylene + H is the only product channel of any importance. There is also no important crossing between the doublet and quartet energy surfaces. Finally, geometry optimizations at the UCCSD(T)/6-311++G(2d f ,2p) level have shown that the transition structure for H-abstraction is linear; harmonic vibration frequencies at this level, and single-point UCCSD(T)/aug-cc-pVTZ energies for these geometries result in an adiabatic barrier height for H-abstraction, including harmonic vibration zero point energies, of 12.8 kJ/mol, while the classical potential energy barrier is 9.2 kJ/mol.

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