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Theoretical study of dynamical properties on reaction path in molecular internal coordinates

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Abstract

The dynamical properties on reaction path (IRC) in internal coordinates have been obtained, which includeωK(frequencies orthogonal to IRC), LK(vibrational modes),BKF(coupling constants between the IRC and vibrations orthogonal to it), BKL, (coupling constants between every two vibrations orthogonal to IRC). A set of theory of reaction path in molecular intemal coordinates has been also constructed. The dynamical properties, includingωK,BKF,BKL of the reaction H1O2H3+H4→H1O2+H3H4 have been calculated, which explicitly explain the interaction, changing trend and contribution of each chemical bond (including bond angle) in the reaction.

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Authors and Affiliations

  1. Department of Chemistry, Beijing Normal University, 100875, Beijing, China

    Zonghe Li, Hong Xu, Xianzhong Xu, Xiaoyan Cao & Ruozhuang Liu

Authors
  1. Zonghe Li
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  2. Hong Xu
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  3. Xianzhong Xu
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  4. Xiaoyan Cao
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  5. Ruozhuang Liu
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Additional information

Project supported by the National Natural Science Foundation of China (Grant No.29773007)

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Li, Z., Xu, H., Xu, X. et al. Theoretical study of dynamical properties on reaction path in molecular internal coordinates. Sc. China Ser. B-Chem. 42, 605–611 (1999). https://doi.org/10.1007/BF02874325

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  • DOI: https://doi.org/10.1007/BF02874325

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