A short history of the Polarizable Continuum Model methodology for the calculation on linear and nonlinear optical properties of molecules in solution

2006 ◽  
pp. 1204-1205
Author(s):  
R Cammi
Keyword(s):  
Optical Properties ◽  
Continuum Model ◽  
Nonlinear Optical ◽  
Polarizable Continuum Model ◽  
Nonlinear Optical Properties ◽  
Short History ◽  
History Of ◽  
Linear And Nonlinear ◽  
Polarizable Continuum

scholarly journals Prediction of the Linear and Nonlinear Optical Properties of a Schiff Base Derivatives via DFT

2019 ◽  
Vol 2019 ◽  
pp. 1-12 ◽  
Author(s):  
Clodoaldo Valverde ◽  
Ítalo Nuta Ribeiro ◽  
João Victor B. Soares ◽  
Basílio Baseia ◽  
Francisco A. P. Osório
Keyword(s):  
Optical Properties ◽  
Schiff Base ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Rayleigh Scattering ◽  
Polarizable Continuum Model ◽  
Nonlinear Optical Properties ◽  
First Hyperpolarizability ◽  
Field Frequency ◽  
Linear And Nonlinear

In this work, the density functional theory (DFT) calculation combined with a polarizable continuum model (PCM) was used to study the solvent media effects on the electrical and geometrical behaviors of the Schiff-base derivative, (E)-4-[({4-[(pyridin-2-ilmetilideno)amino]phenyl}amino)-metil]fenol (EPAF). The linear and nonlinear optics parameters, as the dipole moment, linear polarizability, and first and second hyperpolarizabilities, were calculated at DFT/B3LYP/6-311+G(d) level, for the EPAF molecule in several solvent media. The dynamic behavior of the Hyper-Rayleigh Scattering (HRS) first hyperpolarizability was studied as function of the electric field frequency. The results presented for HRS first hyperpolarizability suggest that the studied crystal has good nonlinear optical properties. In addition, the gap energy was calculated from the HOMO-LUMO energies difference in several solvent media. The EPAF crystal intermolecular interactions were studied by the Hirshfeld surface analysis. The third-order electric susceptibility χ(3) of the crystal EPAF was also calculated, indicating the EPAF crystal as a promising candidate for NLO applications in photonic and optoelectronic devices.

Linear and Nonlinear Optical Properties of Small Silicon Clusters

1990 ◽  
Author(s):  
Tapio T. Rantala ◽  
Mark I. Stockman ◽  
Daniel A. Jelski ◽  
Thomas F. George
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Silicon Clusters ◽  
Linear And Nonlinear

Mechanochemical synthesis, linear and nonlinear optical properties of a new oligophenyleneimine with indole terminal moiety for optoelectronic application

2021 ◽  
Author(s):  
Francisco Germán Mejía-Hernández ◽  
Oscar Javier Hernández-Ortíz ◽  
Francisco Misael Muñoz-Pérez ◽  
Armando Irving Martínez-Pérez ◽  
Rosa Angeles Vázquez-García ◽  
...  
Keyword(s):  
Optical Properties ◽  
Mechanochemical Synthesis ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Optoelectronic Application ◽  
Linear And Nonlinear

Integrity in linear and nonlinear optical properties of L-tyrosine doped bis thiourea cadmium acetate single crystal

2021 ◽  
Vol 573 (1) ◽  
pp. 52-62
Author(s):  
Siddique Aneesa-Fatema ◽  
Y. B. Rasal ◽  
R. N. Shaikh ◽  
M. D. Shirsat ◽  
S. S. Hussaini ◽  
...  
Keyword(s):  
Optical Properties ◽  
Single Crystal ◽  
Nonlinear Optical ◽  
Cadmium Acetate ◽  
Nonlinear Optical Properties ◽  
Linear And Nonlinear
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