Potential Energy Surface and Product Branching Ratios for the Reaction of C(3Pj) with the Allyl Radical: An ab Initio/RRKM Study

  title={Potential Energy Surface and Product Branching Ratios for the Reaction of C(3Pj) with the Allyl Radical: An ab Initio/RRKM Study},
  author={Thanh Lam Nguyen and Alexander M. Mebel and Ralf I. Kaiser},
  journal={Journal of Physical Chemistry A},
Ab initio G2M(MP2)//B3LYP/6-311G** calculations have been carried out to investigate the potential energy surface for the C(3Pj) + C3H5(X 2A1) reaction. The results show that C(3Pj) can add without a barrier either to a terminal CH2 group of the allyl radical to form a metastable intermediate INT1 or between two CH2 groups to produce a bicyclic structure INT2. INT1 immediately isomerizes to buta-1,3-dien-4-yl (INT3), which can decompose to vinylacetylene + H or to the vinyl radical + acetylene… 
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