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.
Density 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.
The influence of bias current on the bandwidth of chaotic signals in semiconductor lasers by optical feedback has been studied experimentally and numerically. The measured data reveal that the bandwidth increase when the system becomes chaotic and this chaotic signal has a broadband spectrum so it can be used as a carrier for the quantum key. Mixing chaotic signal and quantum key make a very small change in chaotic bandwidth that does not affect the security of data transmitted.
This research aims to study the optical characteristics of semiconductor quantum dots (QDs) composed of CdTe and CdTe/CdSe core-shell structures. It utilizes the refluxed method to synthesize these nanoscale particles and aims to comprehend the growth process by monitoring their optical properties over varied periods of time and pH 12. Specifically, the optical evolution of these QDs is evaluated using photoluminescence (PL) and ultraviolet (UV) spectroscopy. For CdTe QDs, a consistent absorbance and peak intensity increase were observed across the spectrum over time. Conversely, CdTe/CdSe QDs displayed distinctive absorbance and peak intensity variations. These disparities might stem from irregularities in forming selenium (Se) layers a
... Show MoreThe thermal properties of four nematogenic Schiff’s bases, n-butyl-to-n-heptyl of bis (4-n-alkyloxybenzylidine)-2,3,5.6- tetramethyl-1, 4-phenylenediamine, have been studied. The transition temperatures and enthalpies of transition were examined by differential scanning calorimeter (DSC). Several correlations were carried out; those included the relations between transition temperatures, enthalpies and entropies of transition with increasing the
number of carbon atoms in the terminal alkyl chains. In addition, new regular relations were found between the ratio of the enthalpies and of the entropies, for noematic-isotropic transition and crystal-isotropic transition ( ΔΗÎ-i/AHC-I, ΔS
In 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
A theoretical calculations of the rate constant of electron transfer (ET) in a dye – semiconductor system with variety solvent are applied on system contains safranineT dye with TiO2 in many solvents like water, 1-propanol, Formamide, Acetonitrile and Ethanol.
A matlap program has been written to evaluate many parameters such that, the solvent reorganization energy, effective free energy, activation free energy, coupling matrix element and the rate constant of electron transfer.
The results of the rate constant of electron transfer calculated theoretically are in a good agreement with experimental and theoretical value
... Show MoreThe goal of this research is to use optical emission spectroscopy to investigate the parameters of exploding silver wire plasma. The silver discharge plasma's emission spectra were recorded and studied. For silver wire of diameter 0.4 mm and different currents 75,100, and 125A in deionized water, the plasma electron temperature ( ) was calculated by Boltzmann plot and container plasma medium temperature by thermal camera, and the electron density ( ) was computed by Stark broadening using the hydrogen (H line) at 656.279 nm With increasing current from 75 to 125 A, the electron density (ne) increased from 3.160× to 8.762× , while electron temperatures increased from 0.571 to 1.334 eV under the same conditions.
... Show MoreThe search is an application for one of the problems of mathematics in the computer; as providing construction and design of a major program to calculate the inverse permutations of the symmetric group Sn , where 1 ≤ n ≤ 13; using some of the methods used in the Number Theory by computer . Also the research includes design flow chart for the main program and design flow chart for the program inverse permutations and we give some illustrative examples for different symmetric groups and their inverse permutations.
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 MoreLet be an associative ring with identity and let be a unitary left -module. Let be a non-zero submodule of .We say that is a semi- - hollow module if for every submodule of such that is a semi- - small submodule ( ). In addition, we say that is a semi- - lifting module if for every submodule of , there exists a direct summand of and such that
The main purpose of this work was to develop the properties of these classes of module.