Quasiclassical Trajectory Study of the Reaction of CD4 with O(1D)

Extensive quasiclassical trajectory calculations for the O(¹D)+CD₄ multichannel reaction were carried out on a new global potential energy surface fit by permutationally invariant polynomials. The product branching ratios, translational energy distributions, and angular distributions of OD+CD₃, D+CD₂OD/CD₃O, and D₂+DCOD/D₂CO product channels were calculated and compared with the available experimental results. Good agreement between theory and experiment has been achieved, indicating small isotope effects for the title reaction. The O(¹D)+CD₄ reaction mainly proceeds through the CD₃OD intermediate via the trapped abstraction mechanism, with initial abstraction of the D atom rather than the direct insertion, followed by decomposition of CD₃OD into various products.