The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.
In this paper, double Sumudu and double Elzaki transforms methods are used to compute the numerical solutions for some types of fractional order partial differential equations with constant coefficients and explaining the efficiently of the method by illustrating some numerical examples that are computed by using Mathcad 15.and graphic in Matlab R2015a.
Density 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 MoreThe Objective of the research is to identify the Strategic Vigilance and effect in the Managerial Decision Quality, by knowing the interest of the organization influence the Strategic Vigilance in the Managerial Decision Quality, adopted four dimensions of the Strategic Vigilance is (Environmental Vigilance, Commercial, Competitiveness & Technology) to indicate the extent individually and collectively impact in the Managerial Decision Quality, The questionnaire was used as a main tool to survey the views of a sample of 45 managers, was named Supreme Judicial Council society for research, and the statistical program SPSS, and research found a clear positive impact dimensions Strategic Vigilance in the Manageri
... Show MoreIn this study, the effects of blending the un-branched acrylate polymer known as Poly (n-decyl acrylate), and the branched acrylate polymer known as Poly (iso-octyl acrylate), on the viscosity index (VI), and the pour point of the Iraqi base stocks 40, and 60 respectively, were investigated. Toluene was used as a carrier solvent for both polymer types. The improvement level of oils (VI, & pour point) gained by blending the oil with the acrylate derived polymers was compared with the values of (VI, and pour point) gained by blending the oil with a commercial viscosity index, and pour point improver. The commercial lubricant additive was purchased and used by Al-Daura Refineries. It consisted of an un-known olefin copolymer dissolved i
... Show MoreThe research aims to a statement of specificity of the Controller of (academic achievement, specialty, job title, length of service, Gender) and its impact on performance, Through a proposed appraisal form includes three main axes and each axis including several specialized elements in the supervisory work in form (check list). as is the importance of research to enable officials of oversight bodies financial identify and diagnose performance Controller through what has this observer of the process of scientific properties when performing supervisory work. Be summarized problem of the research that the lack of regulatory institution with the Controller interesting in terms of the necessary characteristics and requirements and inv
... Show MoreThe problem of divorce from the phenomena that characterized the nature of privacy,
although their impact beyond the individual to include the community as a whole, the parties
to the relationship affected by divorce caused them harm moral and material for a long time,
resulting imbalance in the personal relationship and family and social relations because of the
high divorce rates, particularly in Iraq high rates of 28690 thousand cases in 2004 to 59 515
thousand cases in 2011 and an increase of more than (100%) during the period above, and this
rise caused by aggravation of many of the problems led the reasons for social, economic and
incompatibility spouses, health and lack of reproduction, not spending The wife a
wind load coefficient