Reaction of the copper dimer with ethylene. A theoretical study
نویسندگان
چکیده
A theoretical study of interaction of ethylene with Cuz is considered using SCF/CASSCF/MP2 methods. The calculated dissociation energy is in good agreement with available experimental data. Our studies reveal that the perpendicular approach of Cu2 is more favored than the parallel approach. The strong bonding is assisted through the donation of x-electronic density from ethylene to the 4p orbital of Cu.
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