Low Cost Journal,International Peer Reviewed and Refereed Journals,Fast Paper Publication approved journal IJEDR(ISSN 2321-9939) apply for ugc care approved journal, UGC Approved Journal, ugc approved journal, ugc approved list of journal, ugc care journal, care journal, UGC-CARE list, New UGC-CARE Reference List, UGC CARE Journals, ugc care list of journal, ugc care list 2020, ugc care approved journal, ugc care list 2020, new ugc approved journal in 2020, Low cost research journal, Online international research journal, Peer-reviewed, and Refereed Journals, scholarly journals, impact factor 7.37 (Calculate by google scholar and Semantic Scholar | AI-Powered Research Tool)
INTERNATIONAL JOURNAL OF ENGINEERING DEVELOPMENT AND RESEARCH
(International Peer Reviewed,Refereed, Indexed, Citation Open Access Journal)
ISSN: 2321-9939 | ESTD Year: 2013

Current Issue

Call For Papers
July 2022

Volume 10 | Issue 3
Last Date : 29 July 2022
Review Results: Within 12-20 Days

For Authors

Archives

Indexing Partner

Research Area

LICENSE

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

Abstract
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
Page Number(s) -
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
Share This Article


Article Preview

ISSN Details




DOI Details



Providing A digital object identifier by DOI
How to get DOI?

For Reviewer /Referral (RMS)

Important Links

NEWS & Conference

Digital Library

Our Social Link

© Copyright 2022 IJEDR.ORG All rights reserved