期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 8, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3204938
关键词
ab initio calculations; Bethe-Salpeter equation; density functional theory; electron correlations; molecular electronic states; organic compounds; perturbation theory; triplet state; ultraviolet spectra; visible spectra
资金
- European Community [211956]
- Spanish MEC [FIS2007-65702-C02-01]
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.
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