Search results for "excited electronic"

Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+

2018

In this study, we present a combined experimental and theoretical study of the geometry, electronic structure, morphology, and photoluminescence properties of CaZrO3:Eu3+ materials. The polymeric precursor method was employed to synthesize CaZrO3:Eu3+ crystals, while density functional theory calculations were performed to determine the geometrical and electronic properties of CaZrO3:Eu3+ in its ground and excited electronic states (singlet and triplet). The results were combined with X-ray diffraction (XRD) measurements to elucidate the local structural changes induced by the introduction of Eu3+ in the crystal lattice. This process results in the formation of intermediate levels in the ba…

Mechanism of photoluminescence in intrinsically disordered CaZrO3 crystals: First principles modeling of the excited electronic states

2017

Abstract CaZrO3 (CZO) powders obtained by the polymeric precursor method at 400 °C, and then, the samples were annealed at different temperatures (400, 600, 800, and 1000 °C) and characterized by X-ray diffraction, Raman and ultraviolet–visible spectroscopic methods, along with photoluminescence (PL) emissions. First principle calculations based on the density functional theory (DFT), using a periodic cell models, provide a theoretical framework for understanding the PL spectra based on the localization and characterization of the ground and electronic excited states. Fundamental (singlet, s ) and excited (singlet, s* , and triplet, t* ) electronic states were localized and characterized us…

A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis-trans photoisomerization

2003

In the present paper we report the results of a multiconigurational computational study on potential- energy curves of azobenzene along the NN twisting to clarify the role of this coordinate in the decay of the S2(pp*) and S1(np*) states. We have found that there is a singlet state, S3 at the trans geometry, on the basis of the doubly excited coniguration n 2 p* 2 , that has a deep minimum at about 90 of twisting, where it is the lowest excited singlet state. The existence of this state provides an explanation for the short lifetime of S2(pp*) and for the wavelength-dependence of azobenzene photochem- istry. We have characterized the S1(np*) state by calcu- lating its vibrational frequencie…

Dipole moments of aminophthalimides in the ground and excited electronic states

1995

Internal conversion from excited electronic states of 229Th ions

2017

The process of internal conversion from excited electronic states is investigated theoretically for the case of the vacuum-ultraviolet nuclear transition of 229Th. Due to the very low transition energy, the 229Th nucleus offers the unique possibility to open the otherwise forbidden internal conversion nuclear decay channel for thorium ions via optical laser excitation of the electronic shell. We show that this feature can be exploited to investigate the isomeric state properties via observation of internal conversion from excited electronic configurations of Th+ and Th2+ ions. A possible experimental realization of the proposed scenario at the nuclear laser spectroscopy facility IGISOL in J…

Internal conversion from excited electronic states of 229Th ions

2017

The process of internal conversion from excited electronic states is investigated theoretically for the case of the vacuum-ultraviolet nuclear transition of 229 Th . Due to the very low transition energy, the 229 Th nucleus offers the unique possibility to open the otherwise forbidden internal conversion nuclear decay channel for thorium ions via optical laser excitation of the electronic shell. We show that this feature can be exploited to investigate the isomeric state properties via observation of internal conversion from excited electronic configurations of Th + and Th 2 + ions. A possible experimental realization of the proposed scenario at the nuclear laser spectroscopy facility IGISO…

Ground and first excited electronic state interaction of FAD with some β-carboline derivatives

1987

Abstract The spectrophotometric and thermodynamic properties of molecular complexes of flavine adenine dinucleotide (FAD) with some dihydro β-carboline derivatives have been investigated in aqueous solution. The molecular associations have been examined by means of electronic absorption spectra, since in each a new charge-transfer band has been located, and also the variation of the fluorescence emission of FAD on the solutions has been observed. The formation constants for the molecular complexes were determined from absorption data, using the Foster-Hammick-Wardley method. The quenching fluorescence phenomena observed in FAD is related to the concentration of the dihydro β-carboline deriv…