Cookies

We use cookies to ensure that we give you the best experience on our website. By continuing to browse this repository, you give consent for essential cookies to be used. You can read more about our Privacy and Cookie Policy.


Durham Research Online
You are in:

Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory.

Tozer, D. J. (2003) 'Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory.', Journal of chemical physics., 119 (24). pp. 12697-12699.

Abstract

Charge-transfer (CT) electronic excitation energies are known to be very poorly predicted by time-dependent density functional theory (TDDFT) using local exchange-correlation functionals. Insight into this observation is provided by a simple analysis of intermolecular CT excitations at infinite separation. It is argued that the first TDDFT CT excitation energy approximately underestimates the experimental excitation by the average of the integer discontinuities of the donor and acceptor molecules; errors are of the order of several electron volts.

Item Type:Article
Full text:PDF - Published Version (35Kb)
Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.1633756
Publisher statement:Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. Tozer, D. J. (2003) 'Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory.', Journal of chemical physics., 119 (24). pp. 12697-12699. and may be found at http://dx.doi.org/10.1063/1.1633756
Record Created:10 May 2007
Last Modified:02 Mar 2012 09:44

Social bookmarking: del.icio.usConnoteaBibSonomyCiteULikeFacebookTwitterExport: EndNote, Zotero | BibTex
Usage statisticsLook up in GoogleScholar | Find in a UK Library