2024-03-072024-03-072016MARQUES, 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. 2024.0009-2614e- 1873-4448https://www.sciencedirect.com/science/article/pii/S0009261416304894In 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.engAcesso RestritoElectridesSecond hyperpolarizabilityLithium salt of pyridazineArtigo10.1016/j.cplett.2016.07.009