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

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

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 k

Nanosilica was extracted from rice husk, which was locally collected from the Iraqi mill at Al-Mishikhab district in Najaf Governorate, Iraq. The precipitation method was used to prepared Nanosilica powder from rice husk ash, after treating it thermally at 700°C, followed by dissolving the silica in the alkaline solution and getting a sodium silicate solution. Two samples of the final solution were collected to study the effect of filtration on the purity of the sample by X-ray fluorescence spectrometry (XRF). The result shows that the filtered samples have purity above  while the non-filtered sample purity was around  The structure analysis investigated by the X-ray diffraction (XRD), found that the Nanosilica powder has an amorphous

New isatinic hydrazone Schiff-base ligands, namely furan-2-carboxylic acid (2-oxo-1,2-dihydro-indol- 3-ylidene)-hydrazide (L1), thiophene-2-carboxylic acid (2- oxo-1,2-dihydro-indol-3-ylidene)-hydrazide (L2) and 2-(pyridine-2-yl-hydrazono)-1,2-dihydro-indol-3-one) (L3) are reported. The ligands were prepared by the condensation of furan-2-carboxylic acid hydrazide (L1), thiophene- 2-carboxylic acid hydrazide (L2), and 2-hydrazino pyridine (L3) with isatine. Monomeric complexes were prepared from the reaction of the corresponding metal chloride with the ligands. The ligands and their nine new complexes of the general formulae [M(Ln)2]Cl2 [where M = Co(II), Zn(II) and Cd(II); n = L1, L2 and L3] were characterised by spectroscopic methods (FTI

This study aimed to explore The Degree of Practicing of the Sixth Primary Social Studies’ Teachers in Iraq for the Principles of Active Learning from their Point of view

The study society consisted of 230 male and femalesocial studiesteachers’ subjects for the sixth primary grade in Al-Anbar General Directorate of Education. 160 of them were selected to represent the sample of the study with a percent of (70%) from the original society. To achieve the aims of the study, the researchers prepared a questionnaire consisting of (43) items which represented the active learning principles. The validity and stability of the tool were verified. The researchers used the descriptive approach to suit the objectives of this study. &

The using of the parametric models and the subsequent estimation methods require the presence of many of the primary conditions to be met by those models to represent the population under study adequately, these prompting researchers to search for more flexible parametric models and these models were nonparametric, many researchers, are interested in the study of the function of permanence and its estimation methods, one of these non-parametric methods.

For work of purpose statistical inference parameters around the statistical distribution for life times which censored data , on the experimental section of this thesis has been the comparison of non-parametric methods of permanence function, the existence

ABSTRUCT

In This Paper, some semi- parametric spatial models were estimated, these models are, the semi – parametric spatial error model (SPSEM), which suffer from the problem of spatial errors dependence, and the semi – parametric spatial auto regressive model (SPSAR). Where the method of maximum likelihood was used in estimating the parameter of spatial error          ( λ ) in the model (SPSEM), estimated  the parameter of spatial dependence ( ρ ) in the model ( SPSAR ), and using the non-parametric method in estimating the smoothing function m(x) for these two models, these non-parametric methods are; the local linear estimator (LLE) which require finding the smoo

    The discharge of dyes into the water is a significant source of pollution, which is especially concerning given that textile mills are the primary contributor. Nanomaterial-based solutions to this issue have required extensive research and investigation due to their complex nature. In this research, novel nanoparticle were successfully synthesized using the leaves of the Eruca sativa plant. The nano was analyzed using scanning and transmission electron microscopy (SEM and TEM) measurements, and their crystal structure was determined using the X-ray diffraction technique (XRD). The incorporation of NPs resulted in an increase in the uptake of the Cibacron red dye. At a contact time of 30 minutes, observed a faster adsor

The present study examines the main points of differences in the subject of greetings between the English language and the Arabic language. From the review of the related literature on greetings in both languages, it is found that Arabic greeting formulas are more elaborate than the English greetings, because of the differences in the social customs and the Arabic traditions and the Arabic culture. It is also found that Arabic greetings carry a religious meaning basing on the Islamic principle of “the same or more so”, which might lead to untranslatable loopholes when rendered in English.