NLO mechanism evaluation by Z-Scan, opto-electronic properties interpretation and chemical potential cavity investigation of 1,8-anthracenedimethanol using Quantum computations

Abstract The crystal for organic compound; 1,8-anthracenedimethanol was grown using slow evaporation method. The crystal was characterized morphologically, structurally, optically, spectroscopically and their results were validated by obtaining theoretical data from standard HF and DFT-B3LYP/6311++G(d,p) calculations. The molecular space group for organic phase was determined and respective crystal lattice was to be orthorhombic. The anthracene crystal property was enhanced by adopting couple of methanol groups in suitable places of core ring and all the parameters associated with Z-Scan technique are calculated. The crystal was examined optically by observing dispersed linear and nonlinear refractive indices and it was found to be controlled electrically called electro-optic effect. The Mulliken charge dispersion was rated by molecular charge scale and required chemical potential distribution was measured to enable stable crystal activity. The optical role of polarization dipole bonds was identified for recognizing dielectric susceptibility. The chemical shifts for core carbons nuance the chemical potential displacement noted for intimating restoring chemi-kinetics. The UV-Visible trans-absorption curves were raced out to find band gap, charge transfer complex, optical transparency and optical mechanism. The direct and indirect band gap was measured on first and second order HOMO: LUMO and the use crystal material for laser utility were studied. The NLO activity was keenly observed from the first order and second order hyperactive polarizability.