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An ab initio study resulting in a greater understanding of the HSAB principle

✍ Scribed by Chattaraj, Pratim K.; Schleyer, Paul v. R.


Book ID
121267311
Publisher
American Chemical Society
Year
1994
Tongue
English
Weight
584 KB
Volume
116
Category
Article
ISSN
0002-7863

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Predicted results for a novel muon spectroscopy experiment are described. The results come from ab initio density functional theory calculations of benzene and muonium, using the Projector Augmented Wave technique. The stable binding site for the muonium is evaluated from a total energy minimisation