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Density functional theory investigation of the second hyperpolarizability of the phenol blue in solution
Universidade Federal de Goiás, Brazil..
Universidade Federal de Goiás, Brazil..
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013). Universidade Federal de Goiás, Brazil..ORCID iD: 0000-0002-8692-3396
Universidade Federal de Goiás, Brazil..
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2022 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 796, article id 139549Article in journal (Refereed) Published
Abstract [en]

The second electronic hyperpolarizability (gamma) of the phenol blue (PB) in several solvents in a wide range of dielectric constants is investigated using the Density Functional Theory. The performance of hybrid functionals, with and without long-range correction, is addressed by comparison to Hartree-Fock calculations. Among the employed exchange-correlation functionals, the LC-BLYP functional is suitable for describing the behavior of gamma in solution. LC-BLYP results indicate a clear relationship between the second hyperpolarizability and the bond length alternation (BLA) coordinate for PB in solution, in agreement with experiment.

Place, publisher, year, edition, pages
Elsevier, 2022. Vol. 796, article id 139549
National Category
Theoretical Chemistry
Research subject
Chemistry
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URN: urn:nbn:se:kau:diva-89821DOI: 10.1016/j.cplett.2022.139549ISI: 000792487400002Scopus ID: 2-s2.0-85126549045OAI: oai:DiVA.org:kau-89821DiVA, id: diva2:1659162
Available from: 2022-05-19 Created: 2022-05-19 Last updated: 2023-06-21Bibliographically approved

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Franco, Leandro R.

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