Wednesday, 5 November 2014

Decapentaene pi orbitals - Particle in a box

While tutoring in physical chemistry this year I wanted to show the students how simple models like the particle in a box can come quite close to describing the electron motion in real molecules. So I used molcalc a great tool that lets you build molecules and then run calculations in Gamess and display the orbitals in the browser. I plotted the solutions in python for comparison.

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