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Volumn 85, Issue 16, 2012, Pages

Critical reinvestigation of vibronic couplings in picene from view of vibronic coupling density analysis

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EID: 84860237308     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.161102     Document Type: Article
Times cited : (8)

References (34)
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    • 1 modes.
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    • See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.85.161102 for the equilibrium geometry, excitation energy, vibrational frequencies of neutral picene, and vibronic coupling constants in picene anions.
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    • In terms of the electron-phonon couplings, the total coupling in the excited state obtained by the B3LYP (355.8 meV) is larger than that by the PW91 (291.4 meV) by 64 meV.
    • In terms of the electron-phonon couplings, the total coupling in the excited state obtained by the B3LYP (355.8 meV) is larger than that by the PW91 (291.4 meV) by 64 meV.
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    • 2, we do not consider the higher excitations.
    • 2, we do not consider the higher excitations.
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    • Subedi and Boeri calculated the electron-phonon couplings using the density functional perturbation theory (Ref.) within the local density approximation.
    • Subedi and Boeri calculated the electron-phonon couplings using the density functional perturbation theory (Ref.) within the local density approximation.
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    • calculated the electron-phonon couplings from the gradients of orbital level using the B3LYP functional.
    • Kato calculated the electron-phonon couplings from the gradients of orbital level using the B3LYP functional.
    • Kato1


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