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.
Ale Strachan research group page.
Simulations powered by the SeqQuest tool in nanoHUB.
- Background material for this tutorial and assignment can be found in the nanoHUB-U course Atoms to Materials.
- Learn more about DFT
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