News Updates Saturday 21st Jul 2018 :
  • Welcome to INPRESSCO, world's leading publishers, We have served more than 10000+ authors
  • Articles are invited in engineering, science, technology, management, industrial engg, biotechnology etc.
  • Paper submission last date of July/Aug 2018 extended to 20 July 2018, Submit online or at editor.ijcet@inpressco.com
  • Our journals are indexed in NAAS, University of Regensburg Germany, Google Scholar, Cross Ref etc.
  • DOI is given to all articles

Theoretical Study of Geometry Optimization And Energies For Donor-Nanobridge-Acceptor Molecular System:B3LYP/DFT Calculations


Author : Hamid. I. Abbood

Pages : 24-27
Download PDF
Abstract

B3LYP/6-31G (d , p) density functional theory has been employed to calculate the geometry optimization and energies of donor-nanobridge-acceptor molecular system. The electronic states of the system has been calculated depend on Koopman’s theorem under the orbital-vertical theory.The results show that the functional used in the description of the studied molecular system has been proved its validity in calculating the HOMO and LUMO energies and it is a suitable for studying the geometry optimization for the organic molecular system. The energy level diagram shows that there are localized orbitals in different parts of the D-B-A molecular system in which that satisfy important property for the D-B-A system as a molecular electronics.

Keywords: B3LYP , DFT, total energy , energy gap, HOMO and LUMO

Article published in International Journal of Current  Engineering  and Technology, Vol.4,No.1 (Feb- 2014)

 

 

 

 

Call for Papers
  1. IJCET- July/Aug 2018 Issue

    Submission Last Date
    20 July
  2. DOI is given to all articles
  3. Current Issue
  4. IJTT-Sept-2018
  5. IJAIE-Sept-2018
  6. IJCSB-Sept-2018
  • Inpressco Google Scholar
  • Inpressco Science Central
  • Inpressco Global impact factor
  • Inpressco aap

International Press corporation is licensed under a Creative Commons Attribution-Non Commercial NoDerivs 3.0 Unported License
©2010-2018 INPRESSCO® All Rights Reserved