title: Electronic structure and spectral properties of terbium(III) nitrate complex with hexamethylphosphoramide.
abstract: Spectral properties of terbium(III) nitrate complex with hexamethylphosphoramide have been studied by quantum-chemical methods within the density functional theory and methods of luminescent and X-ray photoelectron spectroscopy. Analysis of the luminescence excitation spectrum of the complex has indicated the absence of intramolecular transfer of electronic excitation energy from the ligand levels to the resonance levels of the rare earth central ion, so luminescence of the complex is associated with the electronic f-f-transitions of Tb3+ion (transitions5D4→7FJ, J=3-6). According to quantum-chemical modeling of the excited singlet and triplet levels of the complex, the excitation energy transfer from the ligands onto the central ion does not occur because of the significant difference of energies of their excited states.
authors.affiliation: Department of Research and Innovations, Far-Eastern Federal University, Vladivostok 690950, Russia; Laboratory of Electronic Structure and Quantum-Chemical Modeling, Institute of Chemistry, Far-Eastern Branch of the Russian Academy of Sciences, Vladivostok 690022, Russia. Electronic address: kharchenko.vi@mail.ru.
authors.forename: Valerii I
authors.initials: VI
authors.lastname: Kharchenko
authors.affiliation: Department of Research and Innovations, Far-Eastern Federal University, Vladivostok 690950, Russia.
authors.forename: Ilya A
authors.initials: IA
authors.lastname: Kurbatov
authors.affiliation: Department of Research and Innovations, Far-Eastern Federal University, Vladivostok 690950, Russia; Laboratory of Electronic Structure and Quantum-Chemical Modeling, Institute of Chemistry, Far-Eastern Branch of the Russian Academy of Sciences, Vladivostok 690022, Russia.
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Cherednichenko
authors.affiliation: Laboratory of Light-Transforming Materials, Institute of Chemistry, Far-Eastern Branch of the Russian Academy of Sciences, Vladivostok 690022, Russia.
authors.forename: Anatoly G
authors.initials: AG
authors.lastname: Mirochnik
authors.affiliation: Laboratory of Light-Transforming Materials, Institute of Chemistry, Far-Eastern Branch of the Russian Academy of Sciences, Vladivostok 690022, Russia.
authors.forename: Polina A
authors.initials: PA
authors.lastname: Zhikhareva
keywords: DFT; Electronic structure; Hexamethylphosphoramide; Luminescence; Terbium(III) complex; XPS