The electron correlation for inter-shells (1s 2p), (1s 3p) and (1s 3d) was described by the inter-particle radial distribution function f(r12). It was evaluated for Li-atom in the different excited states (1s2 2p), (1s2 3p) and (1s2 3d) using Hartree-Fock approximation (HF). The inter particle expectation values for these shells were also evaluated. The calculations were performed using Mathcad 14 program.

Nuclear emission rates for nucleon-induced reactions are theoretically calculated based on the one-component exciton model that uses state density with non-Equidistance Spacing Model (non-ESM). Fair comparison is made from different state density values that assumed various degrees of approximation formulae, beside the zeroth-order formula corresponding to the ESM. Calculations were made for 96Mo nucleus subjected to (N,N) reaction at Emax=50 MeV. The results showed that the non-ESM treatment for the state density will significantly improve the emission rates calculated for various exciton configurations. Three terms might suffice a proper calculation, but the results kept changing even for ten terms. However, five terms is found to give

PM3 and Unrestricted Hartree Fock (UHF) quantum mechanical methods are carried out for the estimation of reaction path for the breakage of (R-O) bond rupture energies, for twelve ampicillin ester prodrugs derivatives, at their calculated equilibrium geometries, in addition to some physical properties such as heat of formation, total energy, dipole moment and the energy difference of EHOMO and ELUMO (ΔEHOMO-LUMO) energy levels, using the Gaussian-03 program. Comparisons were done between the total energies of the reactants, products, activation energies and transition states. The results show non possible use of some substituted organic groups as a carrier linkage for acidic ampicillin drug, whereas others show possible use as a carrier

The proton-neutron interacting boson model (IBM-2) has been used to make a schematic study of the Ruthenium ( ) isotopes of mass region around with and . For each isotope of the values of the IBM-2 Hamiltonian parameters, which yield an acceptable results for excitation energies in comparison with those of experimental data, have been determined. Fixed values of the effective charges ( ) and of the proton and neutron g factors ( and ) have been chosen for all isotopes under study. The calculated electric quadrupole moments of state, transitions, the magnetic dipole moments transitions and mixing ratios are in reasonable agreement with the experimental data.

The actual position and velocity of the sun and the  moon were calculate through one year , and the satellite position and velocity components (x,y,z, v_x, v_y, v_z) were calculate as well as the momentum component at inclination (116.5?) , argument of perigee (30?), longitude  node angle (40?), eccentricity (0.01), for deferent perigee height (200,300,..,1000 km). The acceleration of perturbations  which were calculated in this work are the sun and the moon attraction on the satellite, the solar radiation pressure, the atmospheric drag as well as the earth oblatness. The result show that the perturbation forces of atmospheric drag acceleration is effect by altitude and the sun, moon attractio

     The nuclear ground-state structure of some Nickel (^58-66Ni) isotopes has been investigated within the framework of the mean field approach using the self-consist Hartree-Fock calculations (HF) including the effective interactions of Skyrme. The Skyrme parameterizations SKM, SKM*, SI, SIII, SKO, SKE, SLY4, SKxs15, SKxs20 and SKxs25 have been utilized with HF method to study the nuclear ground state charge, mass, neutron and proton densities with the corresponding root mean square radii, charge form factors, binding energies and neutron skin thickness. The deduced results led to specifying one set or more of Skyrme parameterizations that used to achieve the best agreement with the available experimental

Hartree-Fock calculations for even-even Tin isotopes using
Skyrme density dependent effective nucleon-nucleon interaction are
discussed systematically. Skyrme interaction and the general formula
for the mean energy of a spherical nucleus are described. The charge
and matter densities with their corresponding rms radii and the
nuclear skin for Sn isotopes are studied and compared with the
experimental data. The potential energy curves obtained with
inclusion of the pairing force between the like nucleons in Hartree-
Fock-Bogoliubov approach are also discussed.

The ground state charge, proton and matter densities and their rms radii of some Te-isotopes are studied by means of the Skyrme–Hartree–Fock (SHF) method with the Skyrme parameters namely; SKB, SGI, SKM, SKX, MSK7 and SLy4. Also, the neutron skin thickness, the elastic charge form factor and the binding energy per nucleon are calculated in the same framework. The calculated results have been compared with the available experimental data.
PACS Nos.: 21.10.Ft, 25.30.Bf

        In this paper, the fill factor of the N749/TiO2 solar cell is studied and calculated using the analysis method at standard conditions; i.e., T=300k  and  100 mW/cm2 irradiation.. The current density was derived and calculated using the donor-acceptor model according to the quantum transfer theory in DSSC solar cells. We estimate the influence parameters in DSSC that's an equivalent circuit to the I-V curves for three solvents. The fill factor parameters of the N749/TiO2 device are found to be 0.137,0.146 and 0.127 with Butanol, Ethanol           and Acetonitrile for carrier concentration .  10¹⁸ 1/cm³ respectively. The photovoltaic characteristics I_Sc  , V_co<

Accurate description of thermodynamic, structural, and electronic properties for bulk and surfaces of ceria (CeO₂) necessitates the inclusion of the Hubbard parameter (U) in the density functional theory (DFT) calculations to precisely account for the strongly correlated 4f electrons. Such treatment is a daunting task when attempting to draw a potential energy surface for CeO₂-catalyzed reaction. This is due to the inconsistent change in thermo-kinetics parameters of the reaction in reference to the variation in the U values. As an illustrative example, we investigate herein the discrepancy in activation and reaction energies for steps underlying the partial and full hydrogenation of acetyl