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Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods

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Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods
Klopper, Wim
Θεοδωρακοπούλου, Γιαννούλα
Kerkines, Ioannis S. K.
Πετσαλάκης, Ιωάννης Δ.
Άρθρο σε επιστημονικό περιοδικό
2009-12-14
MELVILLE
The gas-phase and in-solvent absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene are studied theoretically in the visible spectral region with the complete active space self-consistent field method, the complete active space second order perturbation theory method, and the resolution-of-identity second order perturbative corrected coupled cluster doubles (RICC2) method, with basis sets up to augmented polarized triple-zeta quality. The time-dependent density functional theory (TDDFT) formalism is also used employing a series of functionals. The nature of the excited states is discussed. With respect to literature theoretical values of the absorption and emission wavelengths of these three molecules, substantial improvements are achieved and comparison with experiment is favorable. Moreover, theoretical absorption and emission spectra of 1,6-dithiapyrene are presented for the first time. It is also exhibited that in most cases, a TDDFT treatment with hybrid functionals combined with a modest basis set (6-31G(*)) appears to be capable of providing reliable estimates for absorption and emission in all three molecules with relatively low computational cost. Furthermore, the RICC2 method (standalone or in conjunction with TDDFT) provides a satisfactory ab initio alternative, providing a good compromise between accuracy and computational effort.
Φυσική (EL)
Physics (EN)
visible spectra
ab initio calculations
luminescence
coupled cluster calculations
perturbation theory
excited states
density functional theory
organic compounds
SCF calculations
Physics, Atomic, Molecular & Chemical
English
American Institute of Physics
Journal of Chemical Physics
© AMER INST PHYSICS
© AMER INST PHYSICS (EN)
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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