Ab initio study of nonlinear optical properties of aromatic fused rings

作者：Balu Radhakrishnan^*; Korambath Prakashan; Pandey Ravindra; Karna Shashi P

来源：Chemical Physics Letters, 2013, 590: 58-62.

DOI：10.1016/j.cplett.2013.10.078

The nonlinear optical properties of benzene, naphthalene, anthracene, and pyrene are investigated. Static and dynamic polarizability, alpha(-omega; omega), 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 alpha and gamma show good agreement with the available theoretical and gas-phase experimental data. The second hyperpolarizabilities exhibit the following trend: gamma(THG) %26gt; gamma(EFISHG) %26gt; gamma(IDRI) similar to gamma(DCKE) %26gt; gamma(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.

• 出版日期2013-12-18