Molecular structure, First-order hyperpolarizability and HOMO-LUMO studies of L- Histidinium Dinitrate

摘要

The geometric parameters and hyperpolarizabilities of a nonlinear optical material L- Histidinium Dinitrate (LHDN) was investigated by density functional theory and presented. The compound crystallizes in the noncentro symmetric space group P2_12_12_1 of orthorhombic system. The first order hyperpolarizability (P) of this molecular system is calculated using B3LYP/6-31G (d,p) method on the finite-field approach. The calculation results also show that the LHDN molecule might have microscopic nonlinear optical behavior with non zero values. The Optical absorption spectrum and second harmonic generation were investigated. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule.