Density functional theory investigation of the second hyperpolarizability of the phenol blue in solution

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dc.creatorLeite, Idney Resplandes Brandão
dc.creatorFonseca, Tertius Lima da
dc.creatorFranco, Leandro Rezende
dc.creatorGeorg, Herbert de Castro
dc.creatorCastro, Marcos Antônio de
dc.date.accessioned2024-03-07T13:56:50Z
dc.date.available2024-03-07T13:56:50Z
dc.date.issued2022
dc.description.abstractThe second electronic hyperpolarizability (γ) 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 γ 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.
dc.identifier.citationBRANDÃO, Idney et al. Density functional theory investigation of the second hyperpolarizability of the phenol blue in solution. Chemical Physics Letters, Amsterdam, v. 796, e 139549, 2022. DOI: 10.1016/j.cplett.2022.139549. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261422002160. Acesso em: 1 mar. 2024.
dc.identifier.doi10.1016/j.cplett.2022.139549
dc.identifier.issne- 1873-4448
dc.identifier.issn0009-2614
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261422002160
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleDensity functional theory investigation of the second hyperpolarizability of the phenol blue in solution
dc.typeArtigo

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