Hiperpolarizabilidades do sal de lítio de piridazina dopado com cálcio (Li - H3C4N2 ... Ca)
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2015-10-23
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Universidade Federal de Goiás
Resumo
In this work we present results for static and dynamic hyperpolarizabilities of the
lithium salt of pyridazine calcium doped LiH3C4N2 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.
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SILVA FILHO, S. M. Hiperpolarizabilidades do sal de lítio de piridazina dopado com cálcio (Li - H3C4N2 ... Ca). 2015. 63 f. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2015.