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Electric and magnetic properties of fullerenes
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1998 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 109, no 2, 572-577 p.Article in journal (Refereed) Published
Abstract [en]

We present fully analytical ab initio calculations of the electric polarizability, the second hyperpolarizability, and the magnetizability of the fullerenes C 70 and C 84 at the self-consistent field level of theory using large basis sets and - in the case of the magnetizability - London atomic orbitals in order to obtain gauge-origin independent results. These calculations are the first ab initio studies of such properties for C 70 and C 84, and all results are expected to be of near Hartree-Fock limit quality. By comparison with similar results reported earlier for C 60, valuable insight into the electronic structure of the fullerenes is obtained. © 1998 American Institute of Physics.

Place, publisher, year, edition, pages
1998. Vol. 109, no 2, 572-577 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198827DOI: 10.1063/1.476593ScopusID: 2-s2.0-0032496801OAI: oai:DiVA.org:kth-198827DiVA: diva2:1058705
Note

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