A practical method for Physical Chemistry students to examine the dynamics of a three molecule system is proposed. This method uses Gaussian 09 chemical modelling software coupled with the WebMO interface to conduct a two variable scan of the bonds in a three atom system, such as Ha-Hb + Hc → Ha + Hb-Hc. The scans are plotted on a 3D surface plot of bond energy in Microsoft Excel. The 3D plots created portray local minima and attractive and unattractive potential energy surfaces that help visualize product formation. Systems can also give insight into the relative strengths of small functional groups, such as thiol and disulfide bonds in the S-S-H system. Students will also learn how to use Excel on a more advanced level, writing Excel or Visual Basic code to manipulate data and immersing themselves in the 3D plot through its extensive plot manipulation tools.

Practical method for examining the dynamics of a three molecule system for use in a physical chemistry curriculum

251st National Meeting (2016)

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