Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes I. C60, C59N+ and C48N12.

Excitations, optical absorption spectra, and optical excitonic gaps of heterofullerenes [electronic resource] : I. C60, C59N+ and C48N12.

Low-energy excitations and optical absorption spectrum of Cā‚†ā‚€ are computed by using time-dependent (TD) Hartree-Fock (HF), TD-density functional theory (TD-DFT), TD-DFT-based tight-binding (TD-DFT-TB) and a semiempirical ZINDO method. A detailed comparison of experiment and theory for the excitation...

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Bibliographic Details
Online Access: Online Access (via OSTI)
Corporate Author: Lawrence Berkeley National Laboratory (Researcher)
Format: Government Document Electronic eBook
Language:English
Published: Washington, D.C. : Oak Ridge, Tenn. : United States. Department of Energy. ; distributed by the Office of Scientific and Technical Information, U.S. Department of Energy, 2003.
Subjects:
Absorption.
Absorption Spectra.
Electron Correlation.
Spectra.
Excitons.
Inorganic, Organic, Physical And Analytical Chemistry.
Materials Science.

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Online Access (via OSTI)

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Call Number: E 1.99:ucrl-jrnl-200174
E 1.99:ucrl-jrnl-200174 Available

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