Effect Of Charge Transfer Interaction On The Nonlinear Optical Properties Of L-Argininium Maleate
The title compound L-Argininium Maleate (LAM) crystal has been synthesized by slow evaporation solution growth technique. The quantum chemical computations of LAM have been performed using Gaussian '09 program package at the Hartree Fock (HF) level with standard 6-31G* basis set. The optimized molecular structure conforming the least potential energy surface has been attained by iteratively solving the self-consistant field equation. The detailed vibrational assignments of normal modes along with the simulated IR and Raman intensities are analyzed. The eigen values of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and the energy gap has been determined by HF theory calculations reflect the presence of charge delocalization which is responsible for the nonlinear optical property of the molecule.
Index Terms - HF; Charge transfer; FT-Raman; SHG.