Abstract:ABSTRACT:The reaction mechanism of F 2 + Cl 2 → 2ClF has been investigated with the density functional theory at the B3LYP/6-311G * level. Six transition states have been found for the three possible reaction paths and verified by the normal mode vibrational and IRC analyses. Ab initio MP2/6-311G * geometry optimizations and CCSD(T)/6-311G(2df)//MP2/6-311G * single-point energy calculations have been performed for comparison. It is found that when the F 2 (or Cl 2 ) molecule decomposes into atoms first and the… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.