Applicability of Mulliken's formula for photoinduced and intramolecular charge-transfer energies

Ioannis D. Petsalakis*, Giannoula Theodorakopoulos, Omri Buchman, Roi Baer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Abstract 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.

Original languageAmerican English
Article number32833
Pages (from-to)98-103
Number of pages6
JournalChemical Physics Letters
StatePublished - 1 Apr 2015

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