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Hyperpolarizability depolarization ratios of nitroanilines
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1997 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 107, no 21, 9063-9066 p.Article in journal (Refereed) Published
Abstract [en]

The depolarization ratios for the first hyperpolarizabilities of para-, meta-, and ortho-nitroanilines have been calculated in gas and solution phases. The results resolve ambiguities in the interpretation of experimental results for these quantities, and pinpoint the actual problems in previous simulations. It is argued that extraction of individual components of β of low symmetry molecules from experimental depolarization measurements alone is difficult, and that the support from simulations to extract the proper information is indispensable in most cases.

Place, publisher, year, edition, pages
1997. Vol. 107, no 21, 9063-9066 p.
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Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198840ScopusID: 2-s2.0-0000059454OAI: diva2:1058684

QC 20161222

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

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