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Potential energy surface for the C$$_{2}$$H$$_{4}$$ + Cl$$_{2}$$ $$rightarrow$$ C$$_{2}$$H$$_{4}$$Cl + Cl reaction; Ab initio molecular orbital study

Kurosaki, Yuzuru

The CASSCF and MRCI calculations with the cc-pVTZ basis set have been carried out for the C$$_{2}$$H$$_{4}$$ + Cl$$_{2}$$ $$rightarrow$$ C$$_{2}$$H$$_{4}$$Cl + Cl reaction. It has been revealed that the reaction has a small barrier from the C$$_{2}$$H$$_{4}$$Cl + Cl side at the CASSCF level of theory, but it has no barrier at the MRCI level. Namely, the C$$_{2}$$H$$_{4}$$Cl + Cl $$rightarrow$$ C$$_{2}$$H$$_{4}$$ + Cl$$_{2}$$ reaction was predicted to be a spontaneous reaction. The result of the MRCI calculation strongly supports the prediction of our previous PMP4(SDTQ) calculation [J. Mol. Struct. (Theochem) 503 (2000) 231].

Language

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English

Journal

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Journal of Molecular Structure; THEOCHEM

Volume

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545

Number

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1-3

Pages

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p.225 - 232

Publication Year/Month

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2001/07

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Keywords

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Alkene Halogenation; Radical Dissociation Pathway; Ab Initio Molecular Orbital Calculation; Potential Energy Surface

Research Facility

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Press Release

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Article of JAEA R&D Review

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Cooperating Institute

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Accesses

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- Accesses

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