Molecular Orbital Studies on Electronic Spectra of Some Substituted Anthraquinone Cation Radicals

• Authors: M. Armed , Z. Khan
• Languages of publication: EN

Abstracts

EN

Electronic transition energies of radical cations of some hydroxy-substi­tuted anthraquinones are calculated using an open-shell self-consistent field method with limited configuration interaction. The results are analyzed and a correlation diagram is given which provides useful information about the characteristic behaviour of the electronic transitions depending on the po­sitions of the hydroxyl substituents. Also, the first ionization potentials of substituted anthraquinones are calculated using an empirical relation con­necting ionization potentials with the lowest-energy non-Koopmans bands for their radical cations. Such information is particularly useful for systems like substituted anthraquinones for which uv photoelectron spectroscopic data are in scarce.

Keywords

EN

31.20.-d

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 1995
• Volume: 87
• Issue: 6
• Pages: 939-951

Dates

published

1995-06

received

1995-01-08

(unknown)

1995-03-08

Contributors

author

M. Armed

• Department of Physics, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India

author

Z. Khan

• Department of Physics, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India

Identifiers

DOI

10.12693/APhysPolA.87.939