Document Type : Regular Article
Department of Chemistry, College of Science, Shiraz University, Shiraz, Iran. Department of Chemistry, Faculty of Science, Sultan Qaboos University, Muscat, Sultanate of Oman
Department of Chemistry, College of Science, Shiraz University, Shiraz, Iran
Different compounds are created when chlorine molecules and vinyl radicals react. Over the lowest doublet potential energy surface, a potential mechanism for this reaction has been put forth at the CBS-QB3 and CCSD(T)/CBSB3 levels of theory. According to theoretical kinetics studies, the dominant product in this system is CH2Cl-CHCl. One deep potential well and 10 distinct channels make up the doublet surface for the reaction in the title. The Single-well multichannel RRKM method along with steady-state approximation for the corresponding intermediate (RRKM-SSA) have been used to estimate the rate constants for the formation of the most likely products that pass through the energized pre-reaction adduct over the temperature and pressure ranges of 300 to 3000 K and 5 to 10,000 Torr. The pressure dependence of various channels is also examined.