Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Applicability of Mulliken's formula for photoinduced and intramolecular charge-transfer energies
Δημιουργός/Συγγραφέας:	[EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula Buchman O. Baer R.
Εκδότης:	Elsevier
Ημερομηνία:	2015
Γλώσσα:	Αγγλικά
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2015.02.040
Περίληψη:	The applicability of Mulliken's theory for photoinduced as well as intramolecular charge-transfer states is examined for several systems of interest by comparing its predictions to TDDFT excitation energies, obtained using functionals appropriate for charge-transfer (CT) states. The results show that it is possible to estimate the energy of the CT state of a donor-acceptor pair on the basis of information on the separate donor and acceptor moieties, along with structural data, within 0.3 eV of TDDFT values. The novelty and usefulness of the proposed method lies mainly in PET applications where the TDDFT determination of the CT state is challenging.
Τίτλος πηγής δημοσίευσης:	Chemical Physics Letters
Τόμος/Κεφάλαιο:	625
Σελίδες:	98-103
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2015 Elsevier B.V. All rights reserved.
Σημειώσεις:	Lady Davis Fellowship Trust, Hebrew University of Jerusalem, LDFT; General Secretariat for Research and Technology, GSRT: Polynano-Kripis 447963 IDP is grateful to the Lady Davis Fellowship Trust . Financial support of this work by the General Secretariat for Research and Technology , Greece (project Polynano-Kripis 447963) is gratefully acknowledged
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο