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Electronic excitations of C(60) fullerene calculated using the ab initio cluster expansion method.
MedLine Citation:
PMID:  23039596     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
The electronic excited states and optical absorption spectrum of C(60) fullerene below 6.2 eV (200 nm) were calculated using the ab initio many-body wavefunction theory of cluster expansion method: the symmetry-adapted cluster-configuration interaction method. Not only optically allowed states but also optically forbidden states were calculated for studying the observed weak absorptions in the visible region. The lowest calculated singlet excited state was the 1(1)G(g) state. The electron correlation effects are important in determining the energy levels of the four low-lying states that have the character of degenerated HOMO-LUMO transition. The lowest optically allowed 1(1)T(1u) state was calculated at 3.67 eV; this is significantly higher than the energy values found in previous density functional calculations. The observed weak absorption around 3.08 eV appears to correspond to the optically forbidden 1(1)T(2u) state with intensity borrowing via vibronic couplings.
Authors:
Ryoichi Fukuda; Masahiro Ehara
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  134304     Citation Subset:  IM    
Affiliation:
Department of Theoretical and Computational Molecular Science, Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan.
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