Geometry Optimization And Energies of Donor-Bridge-Acceptor Molecular System:B3LYP/DFT Calculations
Abstract
Theoretical B3LYP/6-31G (d, p) density functional theory has been employed to examine the structural properties of donor-bridge-acceptor molecular system and determine the energies. The electronic states of the system have 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, 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 rectification.
Downloads
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2014 Ramla Abdulnaby Abdulzahra Abdulnaby Abdulzahra, H.I. Abbood I. Abbood
This work is licensed under a Creative Commons Attribution 4.0 International License.
Journal of Kufa-Physics is licensed under the Creative Commons Attribution 4.0 International License, which allows users to copy, to create extracts, abstracts, and new works from the Article, to alter and revise the Article, and to make commercial use of the Article (including reuse and/or resale of the Article by commercial entities), provided the user gives appropriate credit (with a link to the formal publication through the relevant DOI), provides a link to the license, indicates if changes were made and the licensor is not represented as endorsing the use made of the work. The authors hold the copyright for their published work on the JKP website, while KJP is responsible for appreciating citation for their work, which is released under CC-BY-4.0 enabling the unrestricted use, distribution, and reproduction of an article in any medium, provided that the original work is properly cited.