Solvent effects in the nonlinear optical properties using the Voigt function

2016 ◽  
Vol 25 (02) ◽  
pp. 1650016 ◽  
Author(s):  
J. L. Paz ◽  
Luis G. Rodríguez ◽  
Juan F. Cárdenas ◽  
Cesar Costa-Vera

Nonlinear optical properties of a two-level molecular system immersed in a thermal bath have been studied in the present work. Solvent effects were explicitly considered by modeling the non-radiative interaction with the solute as a random variable. The innovation of this treatment is that it allows us to take into account the environment, inducing quantum effects not considered by classical treatment. The major contribution of the methodology proposed in this work, is the implementation of an approximant to the Voigt function as a probability distribution, because it allow us to cover a wider range of possible interactions among the solvent and the molecular system by simple changing the parameters [Formula: see text] and [Formula: see text], associated to the variances of the Lorentzian and Gaussian distributions, respectively.

2016 ◽  
Vol 120 (31) ◽  
pp. 17660-17669 ◽  
Author(s):  
Daniel F. S. Machado ◽  
Thiago O. Lopes ◽  
Igo T. Lima ◽  
Demétrio A. da Silva Filho ◽  
Heibbe C. B. de Oliveira

2010 ◽  
Vol 111 (1) ◽  
pp. 155-159 ◽  
Author(s):  
A. Mendoza-García ◽  
J.L. Paz ◽  
A. Romero-Depablos ◽  
E. Castro ◽  
P. Martín

Catalysts ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 1375
Author(s):  
Quanjiang Li ◽  
Shenghui Chen ◽  
Li Wang ◽  
Yanli Liu ◽  
Di He ◽  
...  

The application of organic conjugated molecular systems to photocatalysis is based on the charge transition with different electronegative substituents and the electron–hole separation behavior of charge transfer under light excitation. In this work, the relationship between the intra-molecular electrical field and molecular second-order nonlinear optical properties is investigated theoretically by the sum-of-states (SOS) method. We use substituents with different electron affinity energy to construct internal electric fields with different properties in similar conjugated systems. The studies of these systems reveal the intra-molecular electric field strength and mode regulation of nonlinear optical coefficients and explain its physical mechanism. The intra-molecular charge recombination caused by the electrostatic potential multipole field of different substituents changes the transition behavior of one-photon, resulting in the enhancement of nonlinear optical properties (second-harmonic generation and sum-frequency coefficient) greater than 104.


2008 ◽  
Vol 17 (04) ◽  
pp. 511-520 ◽  
Author(s):  
A. MENDOZA-GARCÍA ◽  
J. L. PAZ ◽  
M. GORAYEB ◽  
A. J. HERNÁNDEZ ◽  
E. CASTRO ◽  
...  

The interaction between a two-level molecular system and a high intensity electric field under the influence of a solvent was analyzed through the OSBE. To solve these equations, the average of the coherence was performed, using a generalized Lorentzian approximation for the Voigt's function as a probability distribution. Applying the convolution theorem, we were able to find an analytical expression for the coherence, from which we calculate optical properties, such as the absorption coefficient, refractive index and emitted signal intensity. In this contribution, we show numerical results for these properties, calculated for a standard model of organic colorants, Green Malaquite.


2017 ◽  
Vol 73 ◽  
pp. 695-705 ◽  
Author(s):  
K.B. Bhavitha ◽  
Anju K. Nair ◽  
Sreekanth Perumbilavil ◽  
Saju Joseph ◽  
M.S. Kala ◽  
...  

Author(s):  
Daniel Francisco Scalabrini Machado ◽  
Thiago O. Lopes ◽  
Igo Torres Lima ◽  
Demetrio Antonio da Silva Filho ◽  
Heibbe Cristhian Benedito de Oliveira

2013 ◽  
Vol 91 (12) ◽  
pp. 1303-1309 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Asif Mahmood ◽  
Farooq Ahmad

In this research paper, we have reported solvent effects on nonlinear optical properties of tetrammineruthenium(II) complexes of modified 1,10-phenanthrolines. Polarizability and hyperpolarizability were calculated in the gas phase, benzene (ε = 2.3), THF (ε = 7.52), dichloromethane (ε = 8.93), acetone (ε = 21.01), methanol (ε = 33.00), acetonitrile (ε = 36.64), and water (ε = 80.10) using density functional theory. These solvents cover a wide range of polarities. The results of theoretical investigation have shown that nonlinear optical properties significantly increased with the increase of solvent polarity. Solvent strongly affected hyperpolarizability as compared with polarizability. Nonlinear optical properties were also changed by the change of functional. Hyperpolarizability significantly changed with the change of functional as compared with polarizability. The results of this study indicate that like structural modification, polarity of the medium can significantly change the nonlinear optical properties.


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