Calculations of the Optical Spectra of Hydrocarbon Radical Cations Based on Koopmans' Theorem

The first few bands in the optical spectra of radical cations can often be interpreted in terms of A-type transitions that involve electron promotions from doubly occupied to the singly occupied molecular orbital (SOMO) and/or B-type transition which involve electron promotion from the SOMO to virtu...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-03, Vol.111 (9), p.1667-1676
Hauptverfasser:	Nelsen, Stephen F, Weaver, Michael N, Yamazaki, Daisuke, Komatsu, Koichi, Rathore, Rajendra, Bally, Thomas
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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