10 research outputs found
FUNDAMENTOS TEĂRICOS DO PROCESSO DE FORMAĂĂO DE CONCEITOS E SUAS IMPLICAĂĂES PARA O ENSINO E APRENDIZAGEM DE QUĂMICA
O ensino da tabuada no contexto das açþes de estudo propostas por Davýdov e colaboradores
Floquet gauge-invariant coupled perturbation theory in calculations of the optical susceptibilities of molecules
Application of the Floquet theory in calculations of higher-order nonlinear optical susceptibilities of molecules
Ab initio calculations of the second dynamic hyperpolarizability of LiH by means of Floquet theory approach
Floquet theory is used to describe the response of a molecule to applied
radiation electric field. The method of ab initio calculation of frequency dependent
(hyper)polarizabilities based on combination of perturbation theory with the finite field
method has been developed. Electron correlation is taken into account by means of the CIPSI
algorithm. The total wave function expansion involves spectral, pseudo-spectral states and
polynomial terms. The developed approach is applied to the calculation of the second hyperpolarizability of the lithium hydride molecule subjected to the superposition of harmonic and static electric fields. The method can be used to calculate the higher order nonlinear
properties of molecules