This 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.
ABU OBAYDA and Syntax Studies
A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut
... Show MoreFencing sport coaches seek fencers who have high velocity and work hard to develop it through training. The research problem lies on when measuring movement abilities through some tests. Manual measurement does not give reasonable impartiality of timing because there is a time-frame between the movement of the fencer and the speed of the movement of the human time setter. Therefore, the authors sought to design an electronic vest to evaluate movement abilities in foil fencers. The study design was experimental, with 12 Iranian foil fencers of the national team, who were divided into two equal groups of 6 fencers. Moreover, there were 12 students from Physical Education and Sport Sciences that worked on the scientific f
... Show MoreThis research aims to shed light on the reality of the process of rehabilitation of human resources for the implementation of electronic management practice in the ministry, and availability requirements of the application of electronic management and diagnosis of the most important stages and steps that can be followed in the process of transition towards electronic management to keep abreast of developments in the field of information technology, has been the application of this research in the Ministry of science and technology on a group of heads of departments and directors of the people in the departments of the Ministry through the use of case study method, which includes cohabitation field intervi
... Show MoreThe ejector refrigeration system is a desirable choice to reduce energy consumption. A Computational Fluid Dynamics CFD simulation using the ANSYS package was performed to investigate the flow inside the ejector and determine the performance of a small-scale steam ejector. The experimental results showed that at the nozzle throat diameter of 2.6 mm and the evaporator temperature of 10oC, increasing boiler temperature from 110oC to 140oC decreases the entrainment ratio by 66.25%. At the boiler temperature of 120oC, increasing the evaporator temperature from 7.5 to 15 oC increases the entrainment ratio by 65.57%. While at the boiler temperature of 120oC and
... Show MorePermanent deformation (rutting) of asphalt mixtures is one of the major forms of distress. Aggregate gradation is one of the most important factors affecting the permanent deformation of asphalt mixtures. Other variables are also important to understand their effects on the mixture such as temperature, binder content and compaction level. For this purpose 6 different aggregate gradations have been chosen and each one of them has been manufactured / tested with different variables. The results showed that at relatively low temperature there is little effect of aggregate packing on the permanent deformation. However, as the temperature increases the effect of gradation becomes apparent, in that the better the packing the better the resistance
... Show MoreThis article studied some linear and nonlinear optical characteristics of different pH solutions from anthocyanin dye extract at 180 oC from red cabbage. First, the linear spectral characteristics, including absorption and transmittance in the range 400-800 nm for anthocyanin solution 5% v/v with different pHs, were achieved utilizing a UV/VIS spectrophotometer. The experimental results reveal a shift in the absorption toward the longer wavelength direction as pH values increment. Then, the nonlinear features were measured using the Z-scan technique with a CW 532 nm laser to measure the nonlinear absorption coefficient through an open aperture. A close aperture (diameter 2 mm) calculates the nonlinear refractive index. The open Z-scan sh
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