Isotopic Effects on Stereodynamics for Ca+HCl, Ca+DCl, and Ca+TCl Reactions
- Received Date: 2011-05-22
Abstract: The vector correlations in Ca+HCl, Ca+DCl, and Ca+TCl reactions have been investigated by means of the quasi-classical trajectory calculations on PES constructed by means of multireference configuration interaction. The distributions of P(θr), P(Φr) and the PDDCSs of (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt), (2π/σ)(dσ21-/dωt) have been calculated based on the surface. The remarkable isotopic effects in the reactions are observed, and the mechanism which may be ascribed to different mass factors is discussed.
|Citation:||Li-zhi Wang, Chuan-lu Yang, Jing-juan Liang, Jing Xiao, Qing-gang Zhang. Isotopic Effects on Stereodynamics for Ca+HCl, Ca+DCl, and Ca+TCl Reactions[J]. Chinese Journal of Chemical Physics , 2011, 24(6): 686-690. doi: 10.1088/1674-0068/24/06/686-690|