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Author(s):   Brana, P.; Menendez, B.; Fernandez, T.; Sordo, J.A.
Title:   Potential Energy Surface for the Chlorine Atom Reaction with Ethylene: A Theoretical Study
Journal:   J. Phys. Chem. A
Volume:   104
Page(s):   10842 - 10854
Year:   2000
Reference type:   Journal article
Squib:   2000BRA/MEN10842-10854

Reaction:   C2H4 + ·Cl → CH2CH2Cl
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Mechanistic information only
Comments:   Ab initio [MP2, QCISD, and QCISFD(T) and DFT (Bec3LPYP) methods with [6-311+G(d,p), 6-311++G(3df,3dp), and aug-cc-pVDZ] basis sets were used to explore the potential energy surface for the addition of chlorine atoms to ethene. The abstraction channel was also investigated.

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