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

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.

Figures

Scheme 1.

 Reaction of H + Cl, a, and image of incident angle of H to Cl₂, b.

Figure 1.

 The potential energy surface in 2-D, a, of the route of H approaching to Cl₂ with incident angle from 90 to 270° versus inter-atomic distance, and the potential energy surface in 3-D, b.

Figure 2.

 The potential energy surface in 2-D, a, of the route of H approaching to Cl₂ with incident angle from 0 to 360° versus inter-atomic distance, and the potential energy surface in 3-D, b.

Figure 3.

 Example of the screen display of CG movie. The potential energy surface in 2-D.

Figure 4.

 Example of the screen display of CG movie. The potential energy surface in 3-D.

Figure 5.

 Example of the screen display of CG movie. Potential energy surfaces in 3-D and 2-D are shown along with structure of reactants.

Figure 6.

 Example of the screen display of CG movie. The reaction profile is shown with the structure of reactant on the transition state.

Figure 7.

 Example of the screen display of the revised CG movie. The reaction profile is added to the potential energy surfaces in 3-D and 2-D, and the structure of reactant.

Tables

Table 1. Inter-atomic distances of Cl₂ and HCl calculated by MOPAC/PM5.

Table 2. Contents of questionnaire in English and Japanese.

Table 3.  Effect of software usage on percentage of the questions answered correctly

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