In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 kcal /k /mol, -15370.51 kcal / mol ) respectively under condition of room temperature and atmosphere pressure ( 298 k , 1 atm.). We calculate there parameters at various temperature from ( 100 – 3000 ) K . It was found that the obtainded results were in a good agreement with previous experimental facts.
Thin films of CdS:Cu were deposited onto glass substrate temperature 400 °c. The optieal properties have been studied for Cds doped with (1,3, 8) wt% of Cu before and after Gamma irradiation. It was found that the irradiation caused an ( Frenkel defects) where the atom is displaced from its original site leaving vacancy and forming on interstitial atom. It was found the irradiation caused an absorption edge shifting towards long wavelength as a result of the increasing of Cu concentration.
Iron-Epoxy composite samples were prepared by added
different weight percentages (0, 5, 10, 15, and 20 wt %) from Iron
particles in the range of (30-40μm) as a particle size. The contents
were mixed carefully, and placed a circular dies with a diameter of
2.5 cm. Different mechanical tests (Shore D Hardness, Tensile
strength, and Impact strength ) were carried out for all samples. The
samples were immersed in water for ten weeks, and after two weeks
the samples were take-out and drying to conducting all mechanical
tests were repeated for all samples. The hardness values increased
when the Iron particle concentration increased while the Impact
strength is not affected by the increasing of Iron particles
c
structural and electrical of CuIn (Sex Te1-x)2
Hydrophobic silica aerogels were successfully preparation by an ambient pressure drying method from sodium silicate (Na2SiO3) with different pH values (5, 6, 7, 8, 9 and 10). In this study, acidic HCl (1M), a basic NH4OH (1M) were selected as a catalyst to perform the surface modification in a TMCS (trimethylchlorosilane) solution. The surface chemical modification of the aerogels was assured by the Fourier transform infrared (FTIR) spectroscopic studies. Other physical properties, such as pore volume and pore size and specific surface area were determined by Brunauer-Emmett- Teller (BET) method. The effect of pH values on the bulk density of aerogel. The sol–gel parameter pH value in the sol, have marked effects on the physical proper
... Show MoreSemi-empirical methods were applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the {mono (C56H28), di (C84H28), tri (C112H28) and tetra (C140H28)} -rings layer for (7,7) armchair single wall carbon nanotube at their equilibrium geometries which were all found to have D7d symmetry point group.
Assignment of the modes of vibration (3N-6) was done depending on the pictures of their modes by applying (Gaussian 03) program. Comparison of the vibration frequencies of (mono, di, tri and tetra) rings layer which are active in IR, and inactive in Ramman spectra. For C-H stretching vibrat
... Show MoreThe current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.
Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2
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