The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.
Thin films of BhSe3 have being deposited on glass substrates of
about 80 - 172 ± 14 nm thickness from an aqueous solution bath at temperature 293 K for period 0.5 to 6.0 hours using alchemical bath deposition method .
The films are characterized by X-ray diffraction, X-ray
florescent techniques and optical transmittance spectra measurements in the rang 350 - 400 nm at 293 K. And shows that as deposited films are amorphous and a transition to polycrystalline state has taken place after annealing them at 373 K, for 30 minutes, But they will be dan1aged
... Show MoreZinc oxide (ZnO) transparent thin films with different oxygen flow rates (0.5, 1.0, and 1.5)Litter/min. were prepared by thermal evaporation technique on glass substrate at a temperature of 200℃ with rate (10±2)nm sec-1, The crystallinity and structure of these films were analyzed by X-ray diffraction (XRD). It exhibits a polycrystalline hexagonal wurtzite structure and the preferred orientation along (002) plane. The Optical properties of ZnO were determined through the optical transmission method using ulta violet–Visible spectrophotometer with in wave length (300-1100)nm. The optical transmittance of the ZnO films increases from 75% to 85% with increase flow rate of O2, and the optical band gap of ZnO
... Show MoreThe unemployment is considered from the most danger problems that our society face them in current time & in the near future , because it makes prodigality for element of human being , particularly age of youth who have ability to work & producing , that resulted in negative effects forecast to dire consequences social and economical dangers . In the same time as will be stated in our explanation in the following in our research , because the unemployment has ability to help to prepare good environment to grow crime , actions of violence that mostly are main cause to decrease living level of majority of citizens & in increasing numbers who became under poverty , the unemployment is economical problem as it is psycholo
... Show MoreThe possible effect of the collective motion in heavy nuclei has been investigated in the framework of Nilson model. This effect has been searched realistically by calculating the level density, which plays a significant role in the description of the reaction cross sections in the statistical nuclear theory. The nuclear level density parameter for some deformed radioisotopes of (even- even) target nuclei (Dy, W and Os) is calculated, by taking into consideration the collective motion for excitation modes for the observed nuclear spectra near the neutron binding energy. The method employed in the present work assumes equidistant spacing of the collective coupled state bands of the considered isotopes. The present calculated results for f
... Show MoreExperimental results for the density of states of hydrogenated amorphous silicon due to Jackson et al near the valence and conduction band edges were analyzed using Levenberg-Marquardt nonlinear fitting method. It is found that the density of states of the valence band and the conduction band can be fitted to a simple power law, with a power index 0.60 near the valence band edge, and 0.55 near the conduction band edge. These results indicate a modest but noticeable deviation from the square root law (power index=0.5) which is found in crystalline semiconductors. Analysis of Jackson et al density of states integral J(E) data over about (1.4 eV) of photon energy range, showed a significant fit to a simple power law with a power index of 2.11
... Show MoreThis research includes a study of dezincification by corrosion from brass alloys in three types of media, which are acidic solution, basic and slat solution in different percentages. The study show the higher dezincification occurs in basic solution which decrease the fatigue properties where the fatigue properties are inversely proportional with dezincification.
In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban
... Show MoreFurfural is one of the one of pollutants in refinery industrial wastewaters. In this study advanced oxidation process using UV/H2O2 was investigated for furfural degradation in synthetic wastewater. The results from the experimental work showed that the degradation of furfural decreases as its concentration increases, reaching 100% at 50mg/l furfural concentration and increasing the concentration of H2O2 from 250 to 500 mg/l increased furfural removal from 40 to 60%.The degradation of furfural reached 100% after 90 min exposure time using two UV lamps, where it reached 60% using one lamp after 240 min exposure time. The rate of furfural degradation k increased at the pH and initial concentratio
... Show MoreThis work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.