Electronic Spectrum of Cobalt-Free Corrins Calculated by TDDFT Method

The electronic spectra of protonated and unprotonated metal-free corrins were calculated by the TDDFT method in the B3LYP version. Two low energy forms were found from geometry optimization for the protonated corrin, as well as for the unprotonated one. The calculated energies of electronic transiti...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2003-03, Vol.107 (9), p.1339-1347
Hauptverfasser:	Jaworska, Maria, Kazibut, Gabriela, Lodowski, Piotr
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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