OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule

By Alejandro Strachan

Purdue University

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Abstract

In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for spin 1 (triplet state) and spin 0 (singlet). Students will find out which of the two cases is lower in energy and discuss exchange energy.

Disclaimer: While very powerful, DFT makes well know approximations and the results obtained in this module are approximate. 

Bio

Ale Strachan research group page.

Credits

Simulations powered by the SeqQuest tool in nanoHUB.

References

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Researchers should cite this work as follows:

  • Alejandro Strachan (2015), "OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule," http://nanohub.org/resources/21954.

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