This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.
In this research the change in the distance of the two stars in two binary star systems (13.6+8)M8and (13+10)M8 was studied, through the calculations the value (rate of mass transfer) of the two phases of dynamical stages of mass which are mass loss and mass transfer has been extracted in its own way ,by extracting the value of the value of (the distance variation between the two stars) has been found only in the mass transfer stage by using mathematical model ,in mass loss stage and were calculated from the change and the difference between the values of each at different times of binary star system evolution ,it was found that the maximum values of and are in ma
... Show MoreCalculations and predication a theoretical formulas for the electron drift velocity in a gas medium are achieved to deduced the electron distribution function for different gas concentrations. The calculations are achieved by using the numerical solution for Boltzmann transport equation in two term approximation, using the NOMAD program for the drift velocity in a gas medium. It's necessary to note that the solution is essentially depending upon the elastic and inelastic collision cross section. In order to fixe a good accuracy for the using cross section it's necessary to calculate the electron distribution function and therefore study their behavior. Results about the electron drift velocity show that a decreasing pro
... Show MoreA theoretical study was done in this work for Fatigue. Fatigue Crack Growth (FCG) and stress factor intensity range for Ti2 SiC 3 . It also includes Generalized Paris Equation and the Fulfillment of his equation which promise that there is a relation between parameters C and n. Simple Paris Equation was used through which we concluded the practical values of C and n and compared them with the theoretical values which have been concluded by Generalized Paris Equation. The value of da/dN and ∆K for every material and sample were concluded and compared with the data which was used in the computer p
... Show MoreDensity Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C
... Show MoreTo evaluate the Interaction of Mn(II), Fe(II), Co(II), Ni(II),Cu(II), Zn(II) And Cd(II) Mixed- Ligand Complexes of cephalexin mono hydrate (antibiotics) And Furan-2-Carboxylic Acid To The Different DNA Sources. All the metal complexes were observed to cleave the DNA. A difference in the bands of complexes .The cleavage efficiency of the complexes compared with that of the control is due to their efficient DNA-binding ability and the other factors like solubility and bond length between the metal and ligand may also increase the DNA-binding ability. The ligands (Cephalexin mono hydrate (antibiotics) and Furan-2- Carboxylic acid and there newly synthesized metal complexes shows good antimicrobial activities and Binding DNA , thus, can be used
... Show MoreIn this study, the concentrations of uranium for four species of plants; Spinacia, Brassica Oleracea, BEASSICA Oleracea Var Capitata and Beta Vulgaris were measured in addition to the measurement of uranium concentrations in the selected soil by calculating the number of significant traces of alpha in CR-39. The 2.455 Bq/kg in Spinacia plant were the highest concentration while the lowest concentration of uranium were 1.91 Bq/kg in BEASSICA Oleracea Var Capitata plant. As for the transfer factor, the highest value 0.416 were found in Spinacia plant and the lowest value 0.323 were found in BEASSICA Oleracea Var Capitata plant. The uranium in the models studied in it did not exceed the international limit, according to the International Atomi
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