Hiperpolarizabilidades do sal de lítio de piridazina dopado com cálcio (Li􀀀 - H3C4N2 ... Ca)

Abstract

In this work we present results for static and dynamic hyperpolarizabilities of the lithium salt of pyridazine calcium doped Li􀀀H3C4N2 Ca. The geometry of this molecule was optimized at the MP2 level with the cc-pVQZ basis set of functions through the Gaussian 09 program. We analyzed the level of electronic correlation and optimized a basis set of functions to calculate the hyperpolarizabilities of this molecule. The properties of interest were calculated analytically at the CCSD level with the optimized basis set using the response theory implemented in DALTON 2013 program. The results showed that the doping of the lithium salt of pyridazine is very important for increasing the value of the second hyperpolarizability. When doped with calcium, its value is of the order of 106 atomic units (au), which indicates that this molecule has the potential to be used in nonlinear optical materials. The dependence in relation to the frequency was studied for the following nonlinear optical processes: dc-P and SHG related with the first hyperpolarizability; dc-K, IDRI, dc-SHG and THG related with the second hyperpolarizability.