News Updates Monday 25th Nov 2024 :
  • 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 is open. 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

Density Function Theory B3LYP/6-31G**Calculation of Geometry Optimization and Energies of Donor-Bridge-Acceptor Molecular System


Author : Huda Bukheet Hassan

Pages : 2342-2345
Download PDF
Abstract

Theoretical B3LYP/6-31G (d , p) density functional theory has been employed to examine the electronic properties of donor-bridge-acceptor molecular system and determine the energies. The electronic states of the system has been calculated depends 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, 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 to show model new electronic properties as an Aviram-Ratner.

Keywords: Density Function Theory, Donor-Bridge-Acceptor Molecular System etc.

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

 

 

 

Call for Papers
  1. IJCET- Current Issue
  2. Issues are published in Feb, April, June, Aug, Oct and Dec
  3. DOI is given to all articles
  • 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
©2010-2023 INPRESSCO® All Rights Reserved