Abstract
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 P212121 of orthorhombic system. The first order hyperpolarizability (β) 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.
Export citation and abstract BibTeX RIS
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.