Product Polarization and State Distributions of the Cl + HD Reaction
- Received Date: 2002-04-02
- Quasiclassical trajectory calculation, Potential energy surface, Product rotational alignment /
Abstract: The dynamics of the Cl + HD reaction has been studied by means of quasiclassical trajecrory calculations on both BW2 and G3 potential energy surfaces. The calculations show the product rotational alignment is sensitive to the potential energy surfaces and mass factors of reaction system. While the calculated product polarization on BW2 potential energy surface seems stronger than that on G3 potential energy surface for two products and the rotation of the DCl product is more strongly aligned in comparison with the HCl product in all cases. And also the calculations show the effect of the reagent rotational excitation on reactivity for both surfaces is significantly different. The initial rotational excitation has a positive influence on the reactivity for the Cl + HD reaction from calculations on the BW2 surface, while the effect of the reagent rotational excitation on reactivity is negative for G3 surface.
|Citation:||Chen Maodu, Tang Biyu, Han Keli, Lou Nanquan. Product Polarization and State Distributions of the Cl + HD Reaction[J]. Chinese Journal of Chemical Physics , 2002, 15(4): 247-254. doi: 10.1088/1674-0068/15/4/247-254|