DFT investigations on a Non-Linear Optical crystal L-Valine L-Valinium Perchlorate (LVPCl)

Abstract Using the density functional theory (DFT), the molecular geometry and vibrational spectrum are predicted with accuracy. Using B3LYP/6-31 (d,p) the vibration frequencies are calculated. Using KBr pellet, the FT-IR spectra of LVPCl is recorded between the range 4000 cm -1 to 400 cm -1 .The NLO test is performed and a second harmonic efficiency is found to be nearly 2.3 times that of KDP. The single crystals of LVPCl crystal are subjected to thermo gravimetric analysis (TGA) and differential thermal analysis (DTA). To estimate the hardness, Vickers microhardness measurement is carried out on the grown crystal.