title: Structures and Binding Energies of the Naphthalene Dimer in Its Ground and Excited States.
abstract: Possible structures of the naphthalene dimer corresponding to local energy minima in the ground and excited (excimer) electronic states are comprehensively investigated using DFT-D and TDDFT-D methods with a special accent on the excimer structures. The corresponding binding and electronic transition energies are calculated, and the nature of the electronic states in different structures is analyzed. Several parallel (stacked) and T-shaped structures were found in both the ground and excited (excimer) states in a rather narrow energy range. The T-shaped structure with the lowest energy in the excited state exhibits a marked charge transfer from the upright molecule to the base one.
authors.affiliation: Photochemistry Center, Russian Academy of Sciences , ul. Novatorov 7a, Moscow 119421, Russia.|National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoye shosse 31, Moscow 115409, Russia.
authors.forename: N O
authors.initials: NO
authors.lastname: Dubinets
authors.affiliation: Photochemistry Center, Russian Academy of Sciences , ul. Novatorov 7a, Moscow 119421, Russia.
authors.forename: A A
authors.initials: AA
authors.lastname: Safonov
authors.affiliation: Photochemistry Center, Russian Academy of Sciences , ul. Novatorov 7a, Moscow 119421, Russia.|National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoye shosse 31, Moscow 115409, Russia.
authors.forename: A A
authors.initials: AA
authors.lastname: Bagaturyants