[Published online Journal of Computer Chemistry, Japan Vol.15, 1-6, by J-STAGE]
<Title:> Calculation of Potential Energy Concerning “H + Cl2 → HCl + Cl” and Production of CG Movie for Learner to Acquire Its Image with Structures of Reactants and Reaction Profile
<Author(s):> Akira IKUO, Yosuke KOJIMA, Yusuke YOSHINAGA, Haruo OGAWA
<Corresponding author E-Mill:> ikuo(at)u-gakugei.ac.jp
<Abstract:> Geometries and potential energies for reactants of “H-Cl-Cl” around the transition state in the reaction of H + Cl2 → 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.
<Keywords:> Potential energy surface, HCl formation, Incident angle, Visualization, CG movie
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/1/15_2015-0005/_article/-char/ja/
<Title:> Calculation of Potential Energy Concerning “H + Cl2 → HCl + Cl” and Production of CG Movie for Learner to Acquire Its Image with Structures of Reactants and Reaction Profile
<Author(s):> Akira IKUO, Yosuke KOJIMA, Yusuke YOSHINAGA, Haruo OGAWA
<Corresponding author E-Mill:> ikuo(at)u-gakugei.ac.jp
<Abstract:> Geometries and potential energies for reactants of “H-Cl-Cl” around the transition state in the reaction of H + Cl2 → 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.
<Keywords:> Potential energy surface, HCl formation, Incident angle, Visualization, CG movie
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/1/15_2015-0005/_article/-char/ja/
