OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules

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Abstract

In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond strength.

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 and ORCA tools in nanoHUB.

References

Cite this work

Researchers should cite this work as follows:

  • Alejandro Strachan (2015), "OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules," http://nanohub.org/resources/21952.

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