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Paper Title
Molecular Structure, First-Order Hyperpolarizability and Homo-Lumo Studies of L - Asparaginium Picrate
  C. Maria Ashok Kumar,  B. Keerthana ,  J. Madhavan

The geometric parameters and hyperpolarizabilities of a nonlinear optical material L-asparaginium picrate (LAsP) was investigated by density functional theory and presented. The compound crystallizes in the noncentro symmetric space group P21 of Monoclinic 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 LAsP 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.

Keywords- Molecular Structure, HOMO-LUMO and hyperpolarizability
Publication Details
Unique Identification Number - IJEDR1503005
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Pubished in - Volume 3 | Issue 3 | July 2015
DOI (Digital Object Identifier) -   
Publisher - IJEDR (ISSN - 2321-9939)
Cite this Article
  C. Maria Ashok Kumar,  B. Keerthana ,  J. Madhavan,   "Molecular Structure, First-Order Hyperpolarizability and Homo-Lumo Studies of L - Asparaginium Picrate", International Journal of Engineering Development and Research (IJEDR), ISSN:2321-9939, Volume.3, Issue 3, pp., July 2015, Available at :http://www.ijedr.org/papers/IJEDR1503005.pdf
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