Does a Sodium Atom Bind to C60?
- 25 August 2005
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Theory and Computation
- Vol. 1 (6) , 1079-1082
- https://doi.org/10.1021/ct050035v
Abstract
A Multi-Reference Configuration-Interaction study of the NaC60 system is presented. It is shown that the experimentally measured dipole moment of this system can be explained by the existence of a charge-transfer state of Na(+)C60(-) nature. Moreover, the present work shows that Configuration-Interaction techniques based on local orbitals permit a Multi-Reference treatment of systems containing several tens of atoms.Keywords
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