Quasi-classical trajectory study of the reaction O(³P) + HCl → OH + Cl and O(³P) + DCl → OD + Cl: Vector and scalar properties

Quasi-classical trajectory calculations are carried out for the O(³P) + HCl and its isotopic reactions on the benchmark potential energy surfaces for both ³A′′ and ³A′ electronic states. The results indicate that the reaction probability calculated on the ³A′ PES is much smaller than that on the ³A′′ PES. The product rotational polarization calculated on the ³A′ PES is stronger than that on the ³A′′ PES, implies that the effect of the van der Waals minima has significant influence on the product rotational polarization. There are notable variations in product rotational polarization on the ³A′′ PES when the H atom is substituted by the D atom, and the discrepancy can be attributed to the indirect reactive mechanism and the mass factor of these two reactions.