• العربية
    • English
  • English 
    • العربية
    • English
  • Login
Home
Publisher PoliciesTerms of InterestHelp Videos
Submit Thesis
IntroductionIUGSpace Policies
JavaScript is disabled for your browser. Some features of this site may not work without it.
View Item 
  •   Home
  • Faculty of Science
  • Staff Publications- Faculty of Science
  • View Item
  •   Home
  • Faculty of Science
  • Staff Publications- Faculty of Science
  • View Item

Please use this identifier to cite or link to this item:

http://hdl.handle.net/20.500.12358/26263
TitleDensity functional and CIS (D) studies on the ground and excited electronic state properties of nitrogen dioxide
Untitled
Abstract

We report Ab Initio and DFT calculations for the ground and the lowest five electronic excited states of nitrogen dioxide. Molecular geometries, together with the electric dipole moment, molecular dipole polarizability and first hyperpolarizability are given for each state. We fitted the ground state ( [TeX:]^ 2A_1) mean polarizability and anisotropy to a fourth order Taylor series expansion to account for the effect of the symmetric stretch. The first five excited states were treated using the UCIS and UCIS (D) models; these models give a poor representation of the excited state energies, but demonstrate the substantial differences between the molecular electronic properties for the six electronic states considered.

Authors
Hinchliffe, Alan
Soscún, Humberto
Mkadmh, Ahmed
Abu-Awwad, Fakhr M.
TypeJournal Article
Date2006
Published inJournal of Computational Methods in Sciences and Engineering
SeriesVolume: 6, Number: 1-4
PublisherIOS Press
Citation
Item linkItem Link
License
Collections
  • Staff Publications- Faculty of Science [1030]
Files in this item
There are no files associated with this item.

The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

Contact Us | Send Feedback
 

 

Browse

All of IUGSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsSupervisorsThis CollectionBy Issue DateAuthorsTitlesSubjectsSupervisors

My Account

LoginRegister

Statistics

View Usage Statistics

The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

Contact Us | Send Feedback