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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 CH + Cl CHCl + Cl reaction. It has been revealed that the reaction has a small barrier from the CHCl + Cl side at the CASSCF level of theory, but it has no barrier at the MRCI level. Namely, the CHCl + Cl CH + Cl 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].