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https://hdl.handle.net/10442/12628
[1]
I. S. K. Kerkines, I. D. Petsalakis, G. Theodorakopoulos, and W. Klopper, “Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods,” Journal of Chemical Physics, vol. 131, no. 22, p. [10], Dec. 2009.
Εξειδίκευση τύπου : | Άρθρο σε επιστημονικό περιοδικό |
Τίτλος: | Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods |
Δημιουργός/Συγγραφέας: | Kerkines, Ioannis S. K. [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula Klopper, Wim |
Εκδότης: | American Institute of Physics |
Τόπος έκδοσης: | MELVILLE |
Ημερομηνία: | 2009-12-14 |
Γλώσσα: | Αγγλικά |
ISSN: | 0021-9606 |
DOI: | 10.1063/1.3271347 |
Περίληψη: | 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. |
Τίτλος πηγής δημοσίευσης: | Journal of Chemical Physics |
Τόμος/Κεφάλαιο: | 131 |
Τεύχος: | 22 |
Σελίδες: | [10] |
Θεματική Κατηγορία: | [EL] Φυσική[EN] Physics |
Λέξεις-Κλειδιά: | ab initio calculations coupled cluster calculations density functional theory excited states luminescence organic compounds perturbation theory SCF calculations visible spectra Physics, Atomic, Molecular & Chemical |
Αξιολόγηση από ομότιμους (peer reviewed): | Ναι |
EU Grant identifier: | info:eu-repo/grantAgreement/EC/FP7/201729 |
Κάτοχος πνευματικών δικαιωμάτων: | © AMER INST PHYSICS |
Ηλεκτρονική διεύθυνση περιοδικού (link) : | http://jcp.aip.org/jcp/staff.jsp |
Εμφανίζεται στις συλλογές: | Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο |
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