Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.
Maximum values of one particle radial electronic density distribution has been calculated by using Hartree-Fock (HF)wave function with data published by[A. Sarsa et al. Atomic Data and Nuclear Data Tables 88 (2004) 163–202] for K and L shells for some Be-like ions. The Results confirm that there is a linear behavior restricted the increasing of maximum points of one particle radial electronic density distribution for K and L shells throughout some Be-like ions. This linear behavior can be described by using the nth term formula of arithmetic sequence, that can be used to calculate the maximum radial electronic density distribution for any ion within Be like ions for Z<20.
Abstract
The Non - Homogeneous Poisson process is considered as one of the statistical subjects which had an importance in other sciences and a large application in different areas as waiting raws and rectifiable systems method , computer and communication systems and the theory of reliability and many other, also it used in modeling the phenomenon that occurred by unfixed way over time (all events that changed by time).
This research deals with some of the basic concepts that are related to the Non - Homogeneous Poisson process , This research carried out two models of the Non - Homogeneous Poisson process which are the power law model , and Musa –okumto , to estimate th
... Show MoreThe Intelligence of the Child in Relation to some Variables
يسعى البحث إلى الاهتمام بإحدى الوظائف المهمة في إدارة الموارد البشرية وهي تقويم الأداء التي تواجه مجموعة من الانتقادات والآراء السلبية، اذ ظهر في الأّونة الأخيرة أنموذج جديد يمكن إن يتجاوز تلك السلبيات وهو أنموذج التغذية العكسية المتعدد المصادر درجة .وقد حاول الباحثان توظيف هذا المفهوم في اثنتين من المنظمات العامة العراقية هما (دائرة كهرباء الوسط) التابعة لوزارة الكهرباء
و (دائرة الماء والمجاري) ال
Density functional theory calculations are employed to investigate the impact of edifenphos molecule on the reactivity and electronic sensitivity of pure calcium oxide (CaO) nanocluster. The strong adsorption of edifenphos molecule on CaO nanocluster occurs by the sulfur head of the adsorbate, and the amount of the energy of this adsorption is around − 84.40 kcal/mol. The adsorption of edifenphos molecules results in a decrease in the values of Eg of CaO from 4.67 to 3.56 eV, as well as an increase in the electrical conductance. Moreover, the work function of CaO nanocluster is significantly affected, which changes the current of the field emission electron. Eventually, the recovery time is calculated around 99 ms at ambient temperature f
... Show MorePotentiostatic polarization and weight loss methods have been used to investigate the corrosion behavior of carbon steel in sodium chloride solution at different concentrations (0.1, 0.4 and 0.6) M under the influence of temperatures ( 293, 298, 303, 308 and 313) K. The inhibition efficiency of the amoxicillin drug on carbon steel in 0.6 M NaCl has also been studied based on concentration and temperature. The corrosion rate showed that all salt concentrations ( NaCl solution) resulted in corrosion of carbon steel in varying ratio and 0.6 M of salt solution was the highest rate (50.46 g/m².d). The results also indicate that the rate of corrosion increases at a temperature of 313 K.. Potentiodynamic polarization studi
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