Based on the density functional theory (DFT) , the stability of molecular complexes has been predicted according to hard-soft acid base (HSAB) theory. Relative stability of products and reactivity of soft base sulfide derivatives with halogens (Iodine , Bromine , Chlorine) as soft acid was studied to determine the relative ability of these reactants causing the reaction to be more spontaneous.
DFT at the levels of B3LYP/3-21G and B3LYP/3-21G (d) was used to study HOMO LUMO energy gaps , bonds length and total energy to calculate the softness sequence of each type of acid or base mentioned in this work. All cases studied prove that iodine can be considered as the most softness acid and ethyl methyl sulfide≈ dimethyl sulfide the most

A particular solution of the two and three dimensional unsteady state thermal or mass diffusion equation is obtained by introducing a combination of variables of the form,
η = (x+y) / √ct , and η = (x+y+z) / √ct, for two and three dimensional equations
respectively. And the corresponding solutions are,
θ (t,x,y) = θ₀ erfc (x+y)/√8ct and θ( t,x,y,z) =θ₀ erfc (x+y+z/√12ct)

A field experiment was conducted at the field of the Dept. of Field Crop Sci. / College of Agriculture / University of Baghdad . The objective was to determine the values of relative constant of three – way and double crosses of maize . Ten inbreds were used and crossed during spring and fall seasons of 2009 to produce three - way and double crosses , and ten hybrids were taken from each group . The ten hybrids were grown and selfed during spring 2010 to produce 2 seed . Three way and double crosses were sown with their parents and 2 seed during fall 2010 in RCBD with four replicates . Leaf area , total dry matter , row/ear , grain/ear , grain weight and grain weight/plant of hybrids , parents and 2 plants were taken . Results showed that

The current research aims to answer the following questions: what is the substance of democracy? What is the content of a democratic society? What is the role of university professor in the democratic development of the student university in light of the new Iraqi society? In order to achieve the goals of the research, the researcher developed an a questionnaire based on literature, Iraq's draft constitution in 2005, and his experience of the field of teaching human rights and public freedoms and the teaching of democracy. It was applied to a sample of faculty members in Department of Education and Psychology / College of Education / University Baghdad for the year 20014 were obtained their answers were then processed statistically. Henc

In this article, the adsorption of Cu(ll) ion from aqueous solution into polyacrylic acid
(PAA) hydrogel bead has been investigated using a batch method of different
temperature (10-30 °C) and different contact time (1-48 hr) to reach the equilibrium of
adsorption. Initial concentration and adsorption capacity of the adsorbents is presented,
the time required to reach a maximum capacity of bead was about 24hr. The temperature
effect on adsorption was studied and the experimental data have been analyzed using the
Langmuir and freundlich isotherm models. The adEsorption capacity at equilibrium was
found to be 142.68 mg/g; more than 95% of studied cation was removed by the
adsorbent. The process is very efficient es

The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

    Seven Zn-dithiocarbamate complexes were suggested as corrosion inhibitors. Density functional theory (DFT) was used to predict the ability of inhibition. Room temperature conditions were applied to suggest the optimization of complexes, physical properties, and corrosion parameters. In addition, the HOMO, LUMO, dipole moment, energy gap, and other parameters were used to compare the inhibitors efficiency. Gaussian 09 software with LanL2DZ basis set was used. Total electron density (TED) and electrostatic surface potential (ESP) were utilized to show the sites of adsorption according to electron density.

A Survey Study Of A Sample Of The Public Of Baghdad  Governorate

The current study aimed to identify the most prominent psychological and behavioral repercussions of the exposure of the elderly to the news of the Corona pandemic and to determine the mechanisms of their exposure. On an intended sample on both sides of (Al-Karkh and Al-Rasafa) and the simple random sample was adopted to choose the place of distribution of the questionnaire and the intentional sample.

 The research concluded several results, most TV news is still a primary source of information and that most of the sample move between stations to see more information about the pandemic and that the presentation of views confuses the elderly ،There

Classical cryptography systems exhibit major vulnerabilities because of the rapid development of quan tum computing algorithms and devices. These vulnerabilities were mitigated utilizing quantum key distribution (QKD), which is based on a quantum no-cloning algorithm that assures the safe generation and transmission of the encryption keys. A quantum computing platform, named Qiskit, was utilized by many recent researchers to analyze the security of several QKD protocols, such as BB84 and B92. In this paper, we demonstrate the simulation and implementation of a modified multistage QKD protocol by Qiskit. The simulation and implementation studies were based on the “local_qasm” simulator and the “FakeVigo” backend, respectively. T