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

Abstract

Quasi-classical trajectory calculations are carried out for the O( 3 P) + 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.