Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin (Articolo in rivista)

Type
Label
  • Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct400943a (literal)
Alternative label
  • E. Coccia [ 1 ] ; D. Varsano [ 2 ] ; L. Guidoni [ 1 ] (2014)
    Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin
    in Journal of chemical theory and computation; AMER CHEMICAL SOC, WASHINGTON (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • E. Coccia [ 1 ] ; D. Varsano [ 2 ] ; L. Guidoni [ 1 ] (literal)
Pagina inizio
  • 501 (literal)
Pagina fine
  • 506 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 10 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • [ 1 ] Univ Aquila, Dipartimento Sci Fis & Chim, I-67110 Laquila, Italy [ 2 ] CNR, Inst Nanosci, Ctr S3, I-41125 Modena, Italy (literal)
Titolo
  • Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin (literal)
Abstract
  • In this letter, we report the singlet ground state structure of the full carotenoid peridinin by means of variational Monte Carlo (VMC) calculations. The VMC relaxed geometry has an average bond length alternation of 0.1165(10) A, larger than the values obtained by DFT (PBE, B3LYP, and CAM-B3LYP) and shorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSD calculations on a reduced peridinin model confirm the HOMO-LUMO major contribution of the B-u(+)-like (S-2) bright excited state. Many Body Green's Function Theory (MBGFT) calculations of he vertical excitation energy of the Butlike state for the VMC structure (VMC/MBGFT) provide an excitation energy of 2.62 eV, in agreement with experimental results in n-hexane (2.72 eV). The dependence of the excitation energy on the bond length alternation in the MBGFT and TDDFT calculations with different functionals is discussed. (literal)
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