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Journal Articles

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

Journal of Molecular Structure; THEOCHEM, 545(1-3), p.225 - 232, 2001/07

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].

Journal Articles

ESR study on free radicals trapped in crosslinked polytetrafluoroethyene (PTFE)

; Seguchi, Tadao; Tabata, Yoneho*

Radiation Physics and Chemistry, 50(6), p.601 - 606, 1997/00

https://doi.org/10.1016/S0969-806X(97)00079-0
 Times Cited Count：70 Percentile：96.57(Chemistry, Physical)

no abstracts in English

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