Xian-fang Yue, Jie Cheng, Hai-ran Feng, Hong Li, Emilia L. Wu. Theoretical Study on Stereodynamics of Reactions of N(2D)+H2→NH+H and N(2D)+D2→ND+D[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 381-386. doi: 10.1088/1674-0068/23/04/381-386
Citation: Xian-fang Yue, Jie Cheng, Hai-ran Feng, Hong Li, Emilia L. Wu. Theoretical Study on Stereodynamics of Reactions of N(2D)+H2→NH+H and N(2D)+D2→ND+D[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 381-386. doi: 10.1088/1674-0068/23/04/381-386

Theoretical Study on Stereodynamics of Reactions of N(2D)+H2→NH+H and N(2D)+D2→ND+D

doi: 10.1088/1674-0068/23/04/381-386
Funds:  The authors thank Prof. Ke-li Han for providingstereodynamics QCT code, and thank Dr. T. S. Hoand Prof. H. Rabitz for providing the potential energy surface. This work is supported by the National Natural Science Foundation of China (No.10947103), the Foun-dation for Outstanding Young Scientist in Shandong Province (No.2008BS01017), and the Young Funding of Jining University (No.2009QNKJ02).
  • Received Date: 2010-04-01
  • The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface of Ho et al. (J. Chem. Phys. 119, 3063 (2003)). The peaks of the product angular distribution are found to be in both backward and forward directions for the two title reactions. The product rotational angular momentum is not only aligned, but also oriented along the negative direction of y-axis. These theoretical results are in good agreement with recent experimental findings for the two title reactions. The isotopic effect is also revealed and primarily attributed to the difference of the mass factor in the two title reactions.
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Theoretical Study on Stereodynamics of Reactions of N(2D)+H2→NH+H and N(2D)+D2→ND+D

doi: 10.1088/1674-0068/23/04/381-386
Funds:  The authors thank Prof. Ke-li Han for providingstereodynamics QCT code, and thank Dr. T. S. Hoand Prof. H. Rabitz for providing the potential energy surface. This work is supported by the National Natural Science Foundation of China (No.10947103), the Foun-dation for Outstanding Young Scientist in Shandong Province (No.2008BS01017), and the Young Funding of Jining University (No.2009QNKJ02).

Abstract: The vector correlations between products and reagents for the title reactions have been calculated by the quasi-classical trajectory method at a collision energy of 21.32 kJ/mol on an accurate potential energy surface of Ho et al. (J. Chem. Phys. 119, 3063 (2003)). The peaks of the product angular distribution are found to be in both backward and forward directions for the two title reactions. The product rotational angular momentum is not only aligned, but also oriented along the negative direction of y-axis. These theoretical results are in good agreement with recent experimental findings for the two title reactions. The isotopic effect is also revealed and primarily attributed to the difference of the mass factor in the two title reactions.

Xian-fang Yue, Jie Cheng, Hai-ran Feng, Hong Li, Emilia L. Wu. Theoretical Study on Stereodynamics of Reactions of N(2D)+H2→NH+H and N(2D)+D2→ND+D[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 381-386. doi: 10.1088/1674-0068/23/04/381-386
Citation: Xian-fang Yue, Jie Cheng, Hai-ran Feng, Hong Li, Emilia L. Wu. Theoretical Study on Stereodynamics of Reactions of N(2D)+H2→NH+H and N(2D)+D2→ND+D[J]. Chinese Journal of Chemical Physics , 2010, 23(4): 381-386. doi: 10.1088/1674-0068/23/04/381-386

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