In this study a DFT calculation on cyclopropanone, cyclopropandione and cyclopropantrione molecules was performed using the basis function 6-31G ** / MP2 and exchange correlation potential B3-LYP. The results showed that the ground state of all molecules geometry belong to the point group 𝐶2𝑣where a vibronic coupling between the vibrational motion with the electronic ground state in the molecule C3O3 this leads to a reduction in symmetry of the molecule from𝐷3â„Žto 𝐶2𝑣, the driving force of this process is accessing to the electronic configuration complies with Hückel aromatic systems with two electrons. Also in this, study the normal modes of vibration, frequencies, intensities and symm

The public budget is on the same time an art and a science .As an accountable science it seeks balance between public income and public expenditure for an accountable year. And as an accountable art it seeks to achieve economic balance by distributing equitable income in order to reach sustainable development .This is the optimal use of all natural and human resources to address scarcity of natural resources facing the increase need of human resources by spending on education, health, environment, housing, agriculture and industry to achieve social justice for the current generation and future generations. Since the first budget in Iraq on 1921 an accounting budget, is balancing the sections and items has been adopted and since the publi

In this paper, game theory was used and applied to the transport sector in Iraq, as this sector includes two axes, the public transport axis and the second axis the private transport axis, as each of these axes includes several types of transport, namely (sea transport, air transport, land transport, transport by rail, port transport) and the travel and tourism sector, as public transport lacks this sector, as the competitive advantage matrix for the transport sector was formed and after applying the MinMax-MaxMin principle to the matrix in all its stages, it was found that there was an equilibrium point except for the last stage where the equilibrium point was not available Therefore, the use of the linear programming method was

   To deduct the childhood status in Iraq, it was important manner to use statistical tools and approaches concerned with interpreting the causal relationships and their attitudes and use classification method for the important effects (variables) to draw an obvious picture of the phenomena under study in order to make it useful through investing, updating and improving it in by demographic studies in the future. Two statistical methods had been used in the field of analyzing data of multivariate analysis namely, Cluster Analysis and Factor Analysis.  

The present study focuses on four fundamental axes .The nutrition axis, health axis, Educational axis, and the social axis. The study has ca

In this study, a mathematical model is presented to study the chemisorption of two interacting atoms on solid surface in the presence of laser field. Our mathematical model is based on the occupation numbers formula that depends on the laser field which we derived according to Anderson model for single atom adsorbed on solid surface. Occupation numbers formula and chemisorption energy formula are derived for two interacting atoms (as a diatomic molecule) as they approach to the surface taking into account the correlation effects on each atom and between atoms. This model is characterized by obvious dependence of all relations on the system variables and the laser field characteristics which gives precise description for the molecule –

The impact of decorating Fe, Ru, Rh, and Ir metals upon the sensing capability of a gallium nitride nanotube (GaNNT) in detecting chlorine trifluoride (CT) was scrutinized using the density functionals B3LYP and B97D. The interaction of the pristine GaNNT with CT was a physical adsorption with the sensing response (SR) of approximately 6.9. After decorating the above-mentioned metals on the GaNNT, adsorption energy of CT changed from −5.8 to −18.6, −18.9, −19.4, and −20.1 kcal/mol by decorating the Fe, Ru, Rh, and Ir metals into the GaNNT surface, respectively. Also, the corresponding SR dramatically increased to 39.6, 52.3, 63.8, and 106.6. This shows that the sensitivity of the metal-decorated GaNNT (metal@GaNNT) increased by in

          Aleppo bentonite was investigated to remove ciprofloxacin hydrochloride from aqueous solution. Batch adsorption experiments were conducted to study the several factors affecting the removal process, including contact time, pH of solution, bentonite dosage, ion strength, and temperature. The optimum contact time, pH of solution and bentonite dosage were determined to be 60 minutes, 6 and 0.15 g/50 ml, respectively. The bentonite efficiency in removing CIP decreased from 89.9% to 53.21% with increasing Ionic strength from 0 to 500mM, and it increased from 89% to 96.9% when the temperature increased from 298 to 318 K. Kinetic studies showed that the pseudo second-order model was the best in describing  the adsorption sys