Modeling the first-order molecular hyperpolarizability dispersion from experimentally obtained one- and two-photon absorption

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dc.creatorSciuti, Lucas Fiocco
dc.creatorAbegão, Luis Miguel Gomes
dc.creatorSantos, Carlos Henrique Domingues dos
dc.creatorCocca, Leandro Henrique Zucolotto
dc.creatorCosta, Rafaela Gomes Martins da
dc.creatorLimberger, Jones
dc.creatorMisoguti, Lino
dc.creatorMendonça, Cleber Renato
dc.creatorDe Boni, Leonardo
dc.date.accessioned2024-03-04T14:27:34Z
dc.date.available2024-03-04T14:27:34Z
dc.date.issued2022
dc.description.abstractThe search for optical materials, particularly organic compounds, is still an attractive and essential field for developing several photonic devices and applications. For example, some applications are based on light scattering with twice the energy of the incoming photon for selected compounds, that is, the nonlinear optical effect related to the second-order susceptibility term from the electronic polarization expression. The microscopic interpretation of this phenomenon is called the first-order molecular hyperpolarizability or incoherent second harmonic generation of light. Understanding such phenomena as a function of the incoming wavelength is crucial to improving the optical response of future materials. Still, the experimental apparatus, hyper-Rayleigh scattering, apparently simple, is indeed a challenging task. Therefore, we proposed a proper alternative to obtain the dispersion of the first-order hyperpolarizability using the well-known one- and two-photon absorption techniques. By the spectral analysis of both the spectra, we gathered spectroscopic parameters and applied them for predicting the first-order hyperpolarizability dispersion. This prediction is based on an n-level energy system, taking into account the position and magnitude of transition dipole moments and the difference between the permanent dipole moment of the n-excited states. Moreover, using the presented method, we can avoid underestimating the first-order hyperpolarizability by not suppressing higher-energy transitions. Quantum chemical calculations and the hyper-Rayleigh scattering technique were used to validate the proposed method.
dc.identifier.citationSCIUTI, Lucas F. et al. Modeling the first-order molecular hyperpolarizability dispersion from experimentally obtained one- and two-photon absorption. Journal of Physical Chemistry A, Washington, v. 126, n. 14, p. 2152-2159, 2022. DOI: 10.1021/acs.jpca.1c10559. Disponível em: https://pubs.acs.org/doi/10.1021/acs.jpca.1c10559. Acesso em: 28 fev. 2024.
dc.identifier.doi10.1021/acs.jpca.1c10559
dc.identifier.issn1089-5639
dc.identifier.issne- 1520-5215
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acs.jpca.1c10559
dc.language.isoeng
dc.publisher.countryEstados unidos
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.titleModeling the first-order molecular hyperpolarizability dispersion from experimentally obtained one- and two-photon absorption
dc.typeArtigo

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