Chemical Physics Letters, Vol.659, 76-79, 2016
Second hyperpolarizability of the calcium-doped lithium salt of pyridazine Li-H3C4N2 center dot center dot center dot Ca
In this work we report results of coupled cluster calculations for the second hyperpolarizability of the calcium-doped lithium salt of pyridazine (Li-H3C4N2 center dot center dot center dot Ca) molecule. In the static limit an unusual value of 4.34 x 10(6) au was obtained at the CCSD level of calculation. Results obtained for the dc-Kerr effect through SCF, CCS and CCSD methods show that gamma(-omega; omega, 0, 0) 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. (C) 2016 Elsevier B.V. All rights reserved.