Second hyperpolarizability of the calcium-doped lithium salt of pyridazine Li-H3C4N2 - Ca

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dc.creatorSilva Filho, Suélio Marques da
dc.creatorCastro, Marcos Antônio de
dc.creatorLeão, Salviano de Araujo
dc.creatorFonseca, Tertius Lima da
dc.date.accessioned2024-03-07T13:48:14Z
dc.date.available2024-03-07T13:48:14Z
dc.date.issued2016
dc.description.abstractIn this work we report results of coupled cluster calculations for the second hyperpolarizability of the calcium-doped lithium salt of pyridazine (Li–H3C4N2Ca) molecule. In the static limit an unusual value of 4:34 106 au was obtained at the CCSD level of calculation. Results obtained for the dc-Kerr effect through SCF, CCS and CCSD methods show that cðx;x; 0; 0Þ is strongly dependent of the electron correlation treatment. Dynamic results obtained at the CCSD level are also reported for the IDRI, dc-SHG and THG nonlinear optical processes.
dc.identifier.citationMARQUES, Suélio et al. Second hyperpolarizability of the calcium-doped lithium salt of pyridazine Li-H3C4N2 - Ca. Chemical Physics Letters, Amsterdam, v. 659, p. 76-79, 2016. DOI: 10.1016/j.cplett.2016.07.009. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261416304894. Acesso em: 1 mar. 2024.
dc.identifier.doi10.1016/j.cplett.2016.07.009
dc.identifier.issn0009-2614
dc.identifier.issne- 1873-4448
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0009261416304894
dc.language.isoeng
dc.publisher.countryHolanda
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectElectrides
dc.subjectSecond hyperpolarizability
dc.subjectLithium salt of pyridazine
dc.titleSecond hyperpolarizability of the calcium-doped lithium salt of pyridazine Li-H3C4N2 - Ca
dc.typeArtigo

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