The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
A computational investigation is carried out in the field of charged particle optics with the aid of the numerical analysis methods. The work is concerned with the design of symmetrical double pole piece magnetic lens. The axial magnetic flux density distribution is determined by using exponential model, from which the paraxial-ray equation is solved to obtain the trajectory of particles that satisfy the suggested exponential model. From the knowledge of the first and second derivatives of axial potential distribution, the optical properties such as the focal length and aberration coefficients (radial distortion coefficient and spiral distortion coefficient) are determined. Finally, the pole piece profiles capable of pr
... Show MoreThe nuclear size radii, density distributions and elastic electron scattering charge form factors for Fluorine isotopes (17,19,20,24,26F) were studied using the radial wave functions (WF) of harmonic-oscillator (HO) potential and free mean field described by spherical Hankel functions (SHF) for the core and the valence parts, respectively for all aforementioned isotopes. The parameters for HO potential (size parameter ) and SHF were chosen to regenerate the available experimental size radii. It was found that using spherical Hankel functions in our work improved the calculated results quantities in comparison with empirical data.
PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio
... Show MorePM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio
... Show MoreThis research aims at identifying the system of applying the QRcode system for acquisition of chemistry by first class female students studying at intermediate schools knowledge and its effect on creative thinking. The research sample consisted of (63) female students in one of the intermediate schools in Baghdad/Iraq using two equivalents experimental and control groups. The scientific context used was based on the chemistry text book related to the periodic table, (Metals) for the first group of students and Alkaline metals,Nonmetals, Metalloides) for the second group. The research methodology employed consisted of the followings :Measuring students acquisition using (35) issues. The results were verified for their face validity and obtai
... Show MoreThiazoles are heterocyclic nitrogenous compounds, which were given a great attention due to their antibacterial effect, antihypertensive, stimulating glucose absorption (like antibiotics), acts as cytoprotective agent. The present work is conducted to evaluate the degree of antibacterial activity on the growth activity of Escherichia Coli (E.Coli) and Pseudomonas aeruginosa (P. aeruginosa) by incubation with 2-methyl-4-(3,4 dihydroxy phenyl)-Thiazole compound (MDHPT). Optical density (O.B) was measured by turbidmetric method, any increase in O.D would represent the increase in the bacterial growth .The results showed that there was a 75.7 % inhibition when using 190.4 ïg/ml (MDHPT) solution and 64.3% was obtained when using concentr
... Show MoreThis study was conducted at the poultry farm located in the College of Agricultural Engineering Sciences, University of Baghdad, Abu Gharib (the old site), and laboratories of the Animal Production Department, Jadriya, to investigate the effect of adding hydrogen peroxide H2O2 at nanoscale levels to semen diluents of local roosters sperm in a number of semen characteristics. In this study, 80 roosters local Iraqi chickens were used, the roosters were trained three times a week, to collect semen, until the largest number of them responded. Then the best 40 of the roosters were elected for the purpose of collecting the semen with a pooled sample, and then the samples were diluted and divided equally into four parts. The concentrations of 0, 1
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