Calculation of Potential Energy Concerning "H + Cl<sub>2</sub> → HCl + Cl" and Production of CG Movie for Learner to Acquire Its Image with Structures of Reactants and Reaction Profile

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Author(s)

    • IKUO Akira
    • Department of Chemistry, Faculty of Education, Tokyo Gakugei University, 4-1-1 Nukuikita-machi, Koganei-shi, Tokyo 184-8501, Japan
    • KOJIMA Yosuke
    • Department of Chemistry, Faculty of Education, Tokyo Gakugei University, 4-1-1 Nukuikita-machi, Koganei-shi, Tokyo 184-8501, Japan
    • YOSHINAGA Yusuke
    • Department of Chemistry, Faculty of Education, Tokyo Gakugei University, 4-1-1 Nukuikita-machi, Koganei-shi, Tokyo 184-8501, Japan
    • OGAWA Haruo
    • Department of Chemistry, Faculty of Education, Tokyo Gakugei University, 4-1-1 Nukuikita-machi, Koganei-shi, Tokyo 184-8501, Japan

Abstract

Geometries and potential energies for reactants of "H-Cl-Cl" around the transition state in the reaction of H + Cl<sub>2</sub> → HCl + Cl were calculated. The reactant on the transition state was formed at incident angle of 180°. This reactant was supported by the method of the intrinsic reaction coordinate (IRC). We produced a movie, which displays CGs of potential energy surfaces in 2-D and 3-D for reactants on the way of the reaction. The reaction profile with potential energy and structures of the reactants are also displayed. The profile was synchronized with the structures. The CG movie was tried, and it was improved through the application to student's learning on the Web. It was effective for students to acquire images of the reaction from the standpoint of its potential energy and molecular structure.

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 15(1), 1-6, 2016

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130005147690
  • Text Lang
    ENG
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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