scholarly journals Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius

2018 ◽  
Vol 121 (18) ◽  
Author(s):  
Dmitry V. Fedorov ◽  
Mainak Sadhukhan ◽  
Martin Stöhr ◽  
Alexandre Tkatchenko
2018 ◽  
Vol 36 (3) ◽  
pp. 445-451 ◽  
Author(s):  
Fatemeh Mostaghni ◽  
Yasaman Abed

AbstractIn this study, we present a systematic study of linear and nonlinear optical properties of Para Red with the aim of Z-scan technique and quantum mechanical calculations. The Z-scan experiments were performed using a 532 nm Nd: YAG (SHG) CW laser beam. Para Red exhibited a strong nonlinear refractive index, nonlinear absorption coefficient and third-order nonlinear susceptibility 3.487 × 10−6 cm2/W, 2.341 × 10−1cm/W and 2.157 × 10−4 esu, respectively. Also, quantum chemical analysis was used for the calculation of the dipole moment μ, dipole polarizability α, anisotropy of polarizability Δα and molecular hyperpolarizabilities (β,γ). The results revealed that Para Red has large first and second hyperpolarizabilities. However, from the obtained results, it was found that Para Red can be a promising material for applications in the development of non-linear optical materials.


2021 ◽  
Vol 3 (3) ◽  
Author(s):  
Ornella Vaccarelli ◽  
Dmitry V. Fedorov ◽  
Martin Stöhr ◽  
Alexandre Tkatchenko

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