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Acetonitrile: A critical test case for solvent induced hyperpolarizabilities obtained by the reaction field model
1997 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 107, no 22, 9535-9541 p.Article in journal (Refereed) Published
Abstract [en]

The acetonitrile molecule is used as a critical test case for studying solvation effects on static and dynamic hyperpolarizabilities within the reaction field model. With due consideration of a parameter free cavity, local field factors, and inertial contributions, the hyperpolarizability of acetonitrile in solutions can be obtained, with about the same accuracy as in the gas phase.

Place, publisher, year, edition, pages
1997. Vol. 107, no 22, 9535-9541 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198838ScopusID: 2-s2.0-0001555175OAI: diva2:1058691

QC 20161222

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

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