Potential energy surface and product branching ratios for the reaction of C((super3)P(sub j)) with the allyl radical: ab initio/RRKM study

The potential energy surface for the C(super 3)P(sub j)) + C(sub 3)H(sub 5)(X (super 2)A(sub 1) reaction was investigated using ab initio G2M(MP2)//B3LYP/6-311G** calculations. The results indicate that C((super 3)P(sub j)) can add without a barrier either to the terminal CH(sub 2) group of the allyl radical to form a metastable intermediate INT1 or between two CH(sub 2) groups to produce a bicyclic structure INT2.