Singlet-triplet (S0→T1) excitation energies of the [4×n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 29 September 2011 Sierra Rayne, Kaya Forest Singlet-triplet (S0→T1) well-to-well (WWES-T) and vertical (VES-T) excitation energies of the [4×n] rectangular graphene nanoribbon series (n=2-6) were estimated using various semiempirical, Hartree-Fock (HF), density functional (DFT), and second order Moller-Plesset perturbation theory methods with the assumption of a closed-shell singlet state. Significant model chemistry dependent variability in theoretically obtained WWES-T/VES-Tis evident for the rectangular graphene nanoribbons

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 29 September 2011 Sierra Rayne, Kaya Forest Singlet-triplet (S0→T1) well-to-well (WWES-T) and vertical (VES-T) excitation energies of the [4×n] rectangular graphene nanoribbon series (n=2-6) were estimated using various semiempirical, Hartree-Fock (HF), density functional (DFT), and second order Moller-Plesset perturbation theory methods with the assumption of a closed-shell singlet state. Significant model chemistry dependent variability in theoretically obtained WWES-T/VES-Tis evident for the rectangular graphene nanoribbons

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Singlet-triplet (S0→T1) excitation energies of the [4×n] rectangular graphene nanoribbon series (n=2-6): A comparative theoretical study

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