Crossed molecular beams and theoretical studies of the O(3P)+propene and O(3P)+propyne reactions

The reactions of O(3P) with propene and propyne are of considerable interesting combustion science representing the simplest examples of O(3P) reactions with substituted alkenes and alkynes. Here we report on a joint experimental and theoretical study for the reactions of O(3P) with propene and propyne. Experimentally, the reaction dynamics including determination of branching ratios are investigated in crossed molecular beam experiments with mass spectrometric soft electron ionization detection at 9.3 kcal/mol collision energy. Theoretically, the triplet/singlet potential energy surfaces are investigated at the CASPT2 level, while energies are computed at the CCSD(T) level with extension to the complete basis set limit except for channels with multi reference character, for which energies are computed at the CASPT2 level extending systematically the active space.