PL EN


Preferences help
enabled [disable] Abstract
Number of results
1991 | 80 | 1 | 29-45
Article title

Open-Shell SCF-CI Calculations for Radical Cations of Dihydroxynaphthalenes with C_{2v} and C_{2h} Symmetry

Authors
Content
Title variants
Languages of publication
EN
Abstracts
EN
Electronic spectra of radical cations of dihydroxynaphthalenes with C_{2v} and C_{2h} symmetry are calculated using an open-shell SCF method with configuration interaction (CI). The characteristic behaviour of electronic transitions depending on the positions of the hydroxyl substituents is discussed. An interesting aspect of this work is the estimation of the first ionization potentials (IP's) of neutral dihydroxynaphthalenes from the energy of the lowest non-Koopmans state for their radical cations. This method for the prediction of IP's is found to be at least as good as that of the Koopmans' theorem with energy correction due to bond perturbation.
Keywords
EN
Year
Volume
80
Issue
1
Pages
29-45
Physical description
Dates
published
1991-07
received
1991-06-19
References
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.bwnjournal-article-appv80z104kz
Identifiers
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.