Search results for " Transition"
showing 10 items of 2751 documents
Thermo‐optical investigations of NaNbO 3 thin films by spectral ellipsometry
2009
In this work a spectroscopic ellipsometry was applied to the thermo-optical investigations of sodium niobate NaNbO3 (NN) thin films at the wide temperature range of 5–820 K. The temperature dependence of complex refractive index dispersions and optical bang energy of the direct allowed electron transitions were evaluated. Additionally dynamic scans of the main ellipsometric angles at the several fixed wave lengths of 300, 400, 500 and 635 nm were performed to acquire more detailed temperature dependences of the refractive index and extinction coefficient. Pronounced minima/maxima and substantial jumps in the temperature dependence of complex refractive index and band gap energy were found a…
Theoretical study of the derivative hydrocarbons of biphenylene. I. Electronic spectrum of the biphenylene
1969
The electronic spectrum of biphenylene has been studied theoretically. The investigation is based on the semi-empirical LCAO SCF MO method with various degrees of approximations. The results have been analysed with regard to the following two factors: (a) The difference in effective electronegativity between the carbon atoms in the four-membered ring and the other carbon atoms in the molecule. (b) The inclusion of doubly excited configurations in the description of the π-electronic molecular states. The theory satisfactorily interprets the excitation energies and the nature of the electronic transitions. The predictions are particularly affected by the inclusion of the doubly excited config…
ChemInform Abstract: Catenanes and Threaded Systems: From Solution to Surfaces
2009
Functional catenanes and threaded systems able to perform controllable mechanical motions are ideally suited for the design of molecular devices displaying mechanical, electronic, information or sensing functions. These systems have been extensively studied in solution phase and numerous examples of stimuli-driven molecular shuttles have been reported. However, for fully developing their potential applications, they must be interfaced with the macroscopic world. To achieve this objective, in the last few years catenanes and rotaxanes have been organized over surfaces in the form of chemisorbed monolayers or physisorbed monolayers, multilayers and thin films. This tutorial review summarizes …
A mutliconfigurational study of low-lying electronic states of KO
1992
Abstract Potential energy curves and spectroscopic parameters of several electronic states of the KO molecule have been calculated using multi-configurational methods. The KO B 2Π state, first time theoretically described, presents a strong avoided crossing with the A 2Π state, and allows for the explanation of the observed fluorescence of the KO molecule. Eleven electronic states have been studied at all the internuclear distances. Effects of complete active space and basis set selections on the results are also analyzed.
Structural relaxation in a molten salt probed by time-dependent dc conductivity measurements
1998
Abstract Time-dependent dc conductivity was measured after cooling steps of about 2 K in the glass transformation range of 2Ca(NO 3 ) 2 -3RbNO 3 . The shape and time scale of the structural relaxation function was thus monitored for times 60 s t 6 s. The time scale could be compared with results from scanning calorimetry measurements and good agreement was found. From the heat capacity data and from the solid state conductivity the expected liquid state conductivity relaxation time was calculated using several models. The good compatibility of these calculations with the experimental results provides evidence that near the calorimetric glass transition the mobile ions perform concerted moti…
Size Dependence of Tracer Diffusion in Supercooled Liquids
1996
We have determined by forced Rayleigh scattering the diffusion coefficients D of several photochromic tracers with van der Waals radii between 0.38 and 8 nm (the largest ones being photolabeled polystyrene micronetworks) in 10 glass-forming liquids at temperatures between the glass temperature Tg and ∼1.2Tg. The results were analyzed in terms of power law plots, D(T) ∝ T/η(T)ξ, where η is the solvent shear viscosity, and temperature shifts, D(T) ∝ T/η(T + ΔT). The shift ΔT was related with the width of the rotational correlation time distribution via the time−temperature superposition principle.
Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study
2013
We have investigated, using dispersion corrected DFT methods, the structure and the spectroscopic properties of carbon buckyonions C-60@C-180 and C-60@C-240. C-60, C-180 and C-240 showed a noticeable variation of their geometries in C-60@C-180 and C-60@C-240, upon encapsulation. Inclusion of the dispersion correction term in the calculations has a significant effect on the geometry. C-60@C-180 has a large positive interaction energy, while for C-60@C-240 a negative value is found indicating that only C-240 can easily accommodate C-60. In both cases dispersion interactions strongly contribute to the stabilization of the complexes. Vibrational frequencies, electronic transitions and NMR prope…
Theoretical Study on the Structures and Electronic Spectra of TCNE2−
2006
Investigations into the charge-separated states and electron-transfer transitions in tetracyanoethylene (TCNE) compiles have recently generated much interest. In this work we present theoretical calculations showing that the most stable structure of the dianion TCNE 2- has D 2d symmetry in vacuum as well as in the solvents dichloromethane and cicetonitrile. By means of the coupled cluster linear response, we compute the vertical electronic spectrum in both the gas phase and solution. The theoreitcal results, are compared to the experimental data and good agreement is achieved.
Electro-optical and laser spectrofluorimetry study of coumarins 7 and 30: evidence for the existence of the close-lying electronic states and conform…
1997
Our experiments and calculations reveal a set of anomalous and interesting properties of coumarin 7 (CU7) and coumarin 30 (CU30) in solution. The spectral dependence of electro-optical coefficients and, consequently, dipole moments indicates that the absorption band is a superposition of several (at least two) electronic transitions. Probably, there are two close-lying π,π* singlet electronic excited states which contribute to the first absorption band. The calculations using the MM2 program show that both dyes in the ground state have two stable plane anti conformers. From time-resolved spectrofluorimetric measurements we obtained evidence for the existence of conformers in paraffin oil so…
Hansen theory applied to the identification of nonhazardous solvents for hybrid perovskite thin-films processing
2018
Abstract Metal-halide perovskites have become the most studied material for efficient next-generation solar cells, in part because of the possibility of depositing high quality semiconducting perovskites by simple solution-based methods. However, the majority of solvent systems implemented in literature for deposition of lead halide perovskites are hazardous to handle. Investigation of alternatives perovskite processing methods are hence key to safely upscale the perovskite photovoltaic manufacturing. In this manuscript we use the Hansen theory to find suitable nonhazardous solvents to solubilize two lead salts, PbBr2 and PbI2, used to fabricate the corresponding methylammonium (MA) lead ha…