We present a theoretical investigation of electronic and optical properties of free-base porphyrins based on density functional theory and many-body perturbation theory. The electronic levels of free-base porphine (H2P) and its phenyl derivative, free-base tetraphenylporphyrin (H2TPP) are calculated using the ab initio GW approximation for the self-energy. The approach is found to yield results that compare favorably with the available photoemission spectra. The excitonic nature of the optical peaks is revealed by solving the Bethe-Salpeter equation, which provides an accurate description of the experimental absorption spectra. The lowest triplet transition energies are in good agreement with the measured values.

Palummo, M., Hogan, C., Sottile, F., Bagala, P., Rubio, A. (2009). Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation. THE JOURNAL OF CHEMICAL PHYSICS, 131(8) [10.1063/1.3204938].

Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

PALUMMO, MAURIZIA;
2009-01-01

Abstract

We present a theoretical investigation of electronic and optical properties of free-base porphyrins based on density functional theory and many-body perturbation theory. The electronic levels of free-base porphine (H2P) and its phenyl derivative, free-base tetraphenylporphyrin (H2TPP) are calculated using the ab initio GW approximation for the self-energy. The approach is found to yield results that compare favorably with the available photoemission spectra. The excitonic nature of the optical peaks is revealed by solving the Bethe-Salpeter equation, which provides an accurate description of the experimental absorption spectra. The lowest triplet transition energies are in good agreement with the measured values.
2009
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore FIS/03 - FISICA DELLA MATERIA
English
Con Impact Factor ISI
Ab initio; Bethe-Salpeter equation; Electronic correlation; Electronic levels; GW approximation; Many body perturbation theory; Optical spectra; Photoemission spectra; Porphine; Self energy; Tetraphenyl porphyrins; Theoretical investigations; Transition energy; Emission spectroscopy; Light transmission; Optical correlation; Optical properties; Perturbation techniques; Porphyrins; Density functional theory
Palummo, M., Hogan, C., Sottile, F., Bagala, P., Rubio, A. (2009). Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation. THE JOURNAL OF CHEMICAL PHYSICS, 131(8) [10.1063/1.3204938].
Palummo, M; Hogan, C; Sottile, F; Bagala, P; Rubio, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/26147
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