Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
General Paper
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
Akira IKUOYosuke KOJIMAYusuke YOSHINAGAHaruo OGAWA
Author information
JOURNALS FREE ACCESS FULL-TEXT HTML

2016 Volume 15 Issue 1 Pages 1-6

Details
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.

Information related to the author
© 2016 Society of Computer Chemistry, Japan
Previous article Next article
feedback
Top