Ab initio study of nonlinear optical properties of aromatic fused rings
Document Type
Article
Publication Date
12-18-2013
Abstract
The nonlinear optical properties of benzene, naphthalene, anthracene, and pyrene are investigated. Static and dynamic polarizability, α(-ω; ω), and second hyperpolarizability, corresponding to dc electric-field-induced Kerr effect (DCKE), intensity dependent refractive index (IDRI), dc electric field-induced second harmonic generation (EFISHG), and third harmonic generation (THG) have been calculated. The calculated α and γ show good agreement with the available theoretical and gas-phase experimental data. The second hyperpolarizabilities exhibit the following trend: γ(THG) > γ(EFISHG) > γ(IDRI) ∼ γ(DCKE) > γ(static). We find that the second hyperpolarizabilities increase as the number of rings in the system increases in either dimension, but the magnitude of increase is more pronounced along the molecular chain axis. © 2013 Elsevier B.V. All rights reserved.
Publication Title
Chemical Physics Letters
Recommended Citation
Balu, R.,
Korambath, P.,
Pandey, R.,
&
Karna, S.
(2013).
Ab initio study of nonlinear optical properties of aromatic fused rings.
Chemical Physics Letters,
590, 58-62.
http://doi.org/10.1016/j.cplett.2013.10.078
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/6261