In this paper, thermal properties were performed by using semi-empirical theoretical calculations to study the molecular structure of a nonlinear molecular system, the (S2F2) molecule in the infrared region, by using semi-empirical quantum programs in the (MNDO / PM3) method. This study is under the condition of obtaining the stable structure of the molecule in which the molecule obtains the minimum value of the total energy. The thermodynamic properties were also calculated, including the heat of formation, whose value was (-61.002kcal / mol), the entropy and its value (78.2916 cal / mol.k), as well as the heat capacity (15.9454 cal / mol.k) and the enthalpy (3763.434 cal /mol), Gibbs Free Energy, it was valued at (-19567.5 cal / mol), these values were taken at the standard temperature 298 k, withdrawing these relationships in graphs and showing the changes in the state That the molecule passes through, and comparing these values with the experimental results.
Let be a commutative ring with 1 and be left unitary . In this paper we introduced and studied concept of semi-small compressible module (a is said to be semi-small compressible module if can be embedded in every nonzero semi-small submodule of . Equivalently, is semi-small compressible module if there exists a monomorphism , , is said to be semi-small retractable module if , for every non-zero semi-small sub module in . Equivalently, is semi-small retractable if there exists a homomorphism whenever . In this paper we introduce and study the concept of semi-small compressible and semi-small retractable s as a generalization of compressible and retractable respectively and give some of their adv
... Show MoreThis work reports the study of heat treatment effect on the structural, morphological, optical and electrical properties of poly [3-hexylthiophene] and its blend with [6,6]-phenyl C61 butyric acid methyl ester ( P3HT:PC61BM). X-ray diffraction (XRD) measurements show that the crystallinity of the films increased with annealing. The evaluation of surface roughness and morphology was investigated using atomic force microscope (AFM), and field emission scanning microscope(FESEM). The optical properties were emphasized a strong optical absorption of P3HT compared with the blend. Hall effect measurement was used to study the electrical properties which revealed there is an increase in the electrical conductivity and Hall mobility of th
... Show MoreThe aim of this work is to calculate the one- electron expectation value of the electronic charge of atomic system Z=2,3….7 and we compare with He atom . the electronic density function D(r1) of He atom and like ions are evaluated . using Hartree –Fock wave.
Undoped and Al-doped CdO thin films have been prepared by vacuum thermal evaporation on glass substrate at room temperature for various Al doping ratios (0.5, 1 and 2)wt.% . The films are characterized by XRD and AFM surface morphology properties. XRD analysis showed that CdO:Al films are highly polycrystalline and exhibit cubic crystal structure of lattice constant averaged to 0.4696 nm with (111) preferred orientation. However, intensity of all peaks rapidly decreases which indicates that the crystallinity decreases with the increase of Al dopant. The grain size decreases with Al content (from 60.81 to 48.03 nm). SEM and AFM were applied to study the morphology an
... Show MoreIn this paper deals with the effect laser irradiation on the optical properties of cobalt oxide (CoO2) thin films and that was prepared using semi computerized spray pyrolysis technique. The films deposited on glass substrate using such as an ideal value concentration of (0.02)M with a total volume of 100 ml. With substrate temperature was (350 C), spray rate (15 ml/min).The XRD diffraction given polycrystalline nature with Crystal system trigonal (hexagonal axes). The obtained films were irradiated by continuous green laser (532.8 nm) with power 140 mW for different time periods is 10 min,20min and 30min. The result was that the optical properties of cobalt oxide thin films affe
In this paper the effect of nonthermal atmospheric argon plasma on the optical properties of the cadmium oxide CdO thin films prepared by chemical spray pyrolysis was studied. The prepared films were exposed to different time intervals (0, 5, 10, 15, 20) min. For every sample, the transmittance, Absorbance, absorption coefficient, energy gap, extinction coefficient and dielectric constant were studied. It is found that the transmittance and the energy gap increased with exposure time, and absorption. Absorption coefficient, extinction coefficient, dielectric constant decreased with time of exposure to the argon plasma
The Cu2SiO3 composite has been prepared from the binary compounds (Cu2O, and SiO2) with high purity by solid state reaction. The Cu2SiO3 thin films were deposited at room temperature on glass and Si substrates with thickness 400 nm by pulsed laser deposition method. X-ray analysis showed that the powder of Cu2SiO3 has a polycrystalline structure with monoclinic phase and preferred orientation along (111) direction at 2θ around 38.670o which related to CuO phase. While as deposited and annealed Cu2SiO3 films have amorphous structure. The morphological study revealed that the grains have granular and elliptical shape, with average diameter of 163.63 nm. The electrical properties which represent Hall effect were investigated. Hall coeffici
... Show MoreDensity 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.