Nonlinear optical properties of TATB using quantum chemical methods

Abstract: The non-linear optical (NLO) properties of 1,3,5-Triazine-2,4,6-triamine (TATB) are investigated using quantum chemical methods, primarily Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT). Calculations focus on second-order and third-order susceptibilities, essential for phenomena like second-harmonic generation (SHG) and third-harmonic generation (THG). The molecular structure, electronic distribution, and response to external electric fields are explored to understand TATB’s potential in NLO applications. Results reveal insights into its polarization behavior and provide a theoretical framework for designing materials with enhanced NLO characteristics, essential for photonic devices and materials science