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

Abstract

In 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.