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Radical hydrogen transfer reactions: benchmark calculations on the C2H4…H…C2H4 transition state

✍ Scribed by John D. Watts; James A. Franz; Rodney J. Bartlett

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
337 KB
Volume
249
Category
Article
ISSN
0009-2614

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✦ Synopsis

High level ab initio calculations using coupled-cluster (CC) methods have been applied to calculate the barrier height of the prototypical hydrocarbon radical hydrogen transfer reaction between C 2 H 4 and C 2 H 5. The barrier at 298 K is estimated to be 27.7-30.7 kcal mol-~. Second-order perturbation theory based on a restricted open-shell Hartree-Fock reference, unlike spin contaminated UHF-MBPT(2), provides reasonable agreement with the CC calculations, and may be of use in studies of the RHT reaction of larger systems.

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