Abstract:
Extensive quasiclassical trajectory calculations for the O(
1D)+CD
4 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+CD
3, D+CD
2OD/CD
3O, and D
2+DCOD/D
2CO 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)+CD
4 reaction mainly proceeds through the CD
3OD intermediate via the trapped abstraction mechanism, with initial abstraction of the D atom rather than the direct insertion, followed by decomposition of CD
3OD into various products.