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
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

Isotopic Effects on Stereodynamics for Ca+HCl, Ca+DCl, and Ca+TCl Reactions

doi: 10.1088/1674-0068/24/06/686-690
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.10974078, No.11174117, No.10674114, and No.10874104) and the Research Fund for the Doctoral Program of Higher Education of China(No.20093704110001).
  • Received Date: 2011-05-22
  • 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Isotopic Effects on Stereodynamics for Ca+HCl, Ca+DCl, and Ca+TCl Reactions

doi: 10.1088/1674-0068/24/06/686-690
Funds:  This work was supported by the National Natural Sci-ence Foundation of China (No.10974078, No.11174117, No.10674114, and No.10874104) and the Research Fund for the Doctoral Program of Higher Education of China(No.20093704110001).

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.

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
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

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