Dissociation of hydrogen and nitrogen molecules studied using density functional theory
- 1 January 1993
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 89 (22) , 3999-4003
- https://doi.org/10.1039/ft9938903999
Abstract
As density functional theory becomes a serious method for computational chemists, it is important to understand how elementary problems are treated. We examine the potential-energy curves for the dissociation of the hydrogen and nitrogen molecules.Keywords
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