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Ab initio calculations of the polarizability and the hyperpolarizability of C50
1997 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 106, no 21, 8788-8791 p.Article in journal (Refereed) Published
Abstract [en]

The linear polarizability, α, and the second hyperpolarizability, γ, of C60 in gas phase have been computed by ab initio cubic response theory in the random phase approximation and with an efficient parallel implementation. With a tailored, well-tested, basis set, containing more than 1000 contracted basis functions the average values of α and γ are predicted to be 8.58×10-23 cm3 and 5.73×10-35 esu, respectively, which are about 8 and 9 times

Place, publisher, year, edition, pages
1997. Vol. 106, no 21, 8788-8791 p.
Keyword [en]
Approximation theory, Benzene, Computer simulation, Frequencies, Harmonic generation, Light polarization, Cubic response theory, Hyperpolarizability, Polarizability, Random phase approximation, Sum over state methods, Fullerenes
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198842Scopus ID: 2-s2.0-0031167866OAI: oai:DiVA.org:kth-198842DiVA: diva2:1058679
Note

QC 20161222

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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