In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.
The effect of some environmental factors in the loss rate for high weights virgins are full to the screwworm fly of the ancient world and included temperatures 15,20,25,30,35,40 study showed that the rate of loss in weight virgins advanced to full participants at a temperature of 15 C while notgets evolution
The research aims to design an electronic program that allows users to assess the possibility of different practices for projects management professional according to the PMBOK methodology)) and using the requirements Data mentioned in the "knowledge and experience in project management Evaluation guide" issued by the professional Institute of project management According to the results of this program will be electronic The possible classification of project management in terms of both (proficiency_ perform tasks) as less than the desired level or within or above average in terms of best practices, and finally a number of recommendations to overcome the possible shortcomings. The most important is the need to enrich the service
... Show MoreMost of the mosques in the Islamic world fall under specific and known forms and patterns to a large extent, and such patterns have grown and evolved from the few basic and uniform models, but they changed slowly due to the impact with a mixture of changing functional requirements and cultural landscapes because of the variables of time and place to form patterns known and famous in this day across parts of the Islamic world and its borders. There was no exception to these patterns, but small numbers of mosques that were probably the result of personal experiences or improvisational resolutions, or in response to specific or temporary stimuli. However, the emergence of a specific pattern which does not belong to any of these patt
... Show MoreThis work aims to investigate the inhibition of vitality of Streptococcus mutans, which is the causative agent of caries. A 632.8 nm He-Ne laser with the output power of 4.5mW was used in combination with toluidine blue O (TBO) at the concentration of 50μg/ml as a photosensitizer. Streptococcus mutans was isolated from 35 patients if carious teeth. Three isolates were chosen and exposed to different energy densities of He – Ne laser light 3.8, 11.7, 34.5 and 104.1 J/cm². After irradiation, substantial reduction was observed in the number of colony forming units (CFU)/ ml. The reduction in the number of CFU was increasing as the dose increased.
A new, simple and sensitive spectrophotometric method was described for the determination of famotidine (FAM) as a pure material and in pharmaceutical formulation. This method was based on diazotization and coupling reaction between famotidine and diazotized solution of metochlopramide hydrochloride (DMPH) in the presence of phosphate buffer solution to give a compound of azo dye having orange color soluble in water with high absorptivity at a wave length of 478 nm. The data shows that FAM and DMPH combine in the molar ratio of 1:1 at PH 7.0 .The method obeys Beer's law over concentration range of 1-40 ?g.ml-1 of famotidine with a correlation coefficient of 0.9955 and a detection limit of 0.10 ?g.ml-1. The apparent molar absorptivity re
... Show Morethe structrual and mechanical properties of thin Ni films of different thicknesses deposited on coring glass substrate using lonbeam sputtering(IBS) technique under vacuum torr have been studied the TEM and electron
In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.
In this paper we present the first ever measured experimental electron momentum density of Cu2Sb at an intermediate resolution (0.6 a.u.) using 59.54 keV 241Am Compton spectrometer. The measurements are compared with the theoretical Compton profiles using density function theory (DFT) within a linear combination of an atomic orbitals (LCAO) method. In DFT calculation, Perdew-Burke-Ernzerhof (PBE) scheme is employed to treat correlation whereas exchange is included by following the Becke scheme. It is seen that various approximations within LCAO-DFT show relatively better agreement with the experimental Compton data. Ionic model calculations for a number of configurations (Cu+x/2)2(Sb-x) (0.0≤x≤2.0) are also performed utilizing free a
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