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.
Motivated by the vital role played by transition metal nitride (TMN) composites in various industrial applications, the current study reports electronic properties, thermodynamic stability phase diagram, and vacancy formation energies of the plausible surfaces of NiAs and WC-type structures of δ3-MoN and δ-WN hexagonal phases, respectively. Low miller indices of various surface terminations of δ3-MoN and δ-WN namely, (100), (110), (111), and (001) have been considered. Initial cleaving of δ3-MoN bulk unit cell offers separate Mo and N terminations signified as δ3-MoN (100): Mo, δ3-MoN(100):N, δ3-MoN(111):Mo, δ3-MoN(111):Mo, and δ3-MoN(001):Mo. However, the (110) plane reveals mix-truncated with both molybdenum and nitrogen atoms i
... Show MoreIn this paper, a theoretical study of the energy spectra and the heat capacity of one electron quantum dot with Gaussian Confinement in an external magnetic field are presented. Using the exact diagonalization technique, the Hamiltonian of the Gaussian Quantum Dot (GQD) including the electron spin is solved. All the elements in the energy matrix are found in closed form. The eigenenergies of the electron were displayed as a function of magnetic field, Gaussian confinement potential depth and quantum dot size. Explanations to the behavior of the quantum dot heat capacity curve, as a function of external applied magnetic field and temperature, are presented.
Vibration is a source of energy that can be beneficial or harmful based on the application. Vibration can affect the function of any structure; however, Ceramic matrix composite (CMC) is one of these structures. Whereby less studies have been concentrated on study its function specially when electromagnetic wave (microwave) exposed on its surface to perform its designed function. To address this concept, SiC composite has been fabricated which is designed to have a transparent characteristics to microwave. External vibration had been applied on its surface to monitor how much influence could nanoscale amplitude vibration damage the microwave interaction. The source of vibration was applied from piezoelectric and the vibration was monitored
... Show MoreAt a temperature of 300 K, a prepared thin film of Ag doped with different ratios of CdO (0.1, 0.3, 0.5) % were observed using pulse laser deposition (PLD). The laser, an Nd:YAG in ?=1064 nm, used a pulse, constant energy of 600 mJ ,with a repetition rate of 6 Hz and 400 pulses. The effect of CdO on the structural and optical properties of these films was studied. The structural tests showed that these films are of a polycrystalline structure with a preferred orientation in the (002) direction for Ag. The grain size is positively correlated with the concentration of CdO. The optical properties of the Ag :CdO thin film we observed included transmittance, absorption coefficient, and the energy gap in the wavelength range of 300-1100
... Show MoreThe development of analytical techniques is required for the accurate and comprehensive detection and measurement of antibiotic contamination in the environment. Metronidazole is a common antibacterial, antiprotozoal, and antibiotic drug. Thiamine is a vital biological and medicinal ingredient that is involved in the metabolism of proteins, fats, and carbohydrates that produce energy. The study aims to identify the drugs in a mixture without separation to provide more information to confirm if a drug is present in a combination. Metronidazole and thiamine are two examples of pharmaceutical and environmental samples that can be identified using spectrophotometric techniques because of their low cost and simplicity of use. The operati
... Show More An analytical form of the ground state charge density distributions
for the low mass fp shell nuclei ( 40 A 56 ) is derived from a
simple method based on the use of the single particle wave functions
of the harmonic oscillator potential and the occupation numbers of
the states, which are determined from the comparison between theory
and experiment.
For investigating the inelastic longitudinal electron scattering form
factors, an expression for the transition charge density is studied
where the deformation in nuclear collective modes is taken into
consideration besides the shell model space transition density. The
core polarization transition density is evaluated by adopting the
shape of Tass
An analytical form of the ground state charge density distributions
for the low mass fp shell nuclei ( 40 A 56 ) is derived from a
simple method based on the use of the single particle wave functions
of the harmonic oscillator potential and the occupation numbers of
the states, which are determined from the comparison between theory
and experiment.
For investigating the inelastic longitudinal electron scattering form
factors, an expression for the transition charge density is studied
where the deformation in nuclear collective modes is taken into
consideration besides the shell model space transition density. The
core polarization transition density is evaluated by adopting the
shape of Tassie mod
The transition structure is considered as the most important hydraulic structure controlling the w/s transtion, morever it decrease the scouring of outlet structure.
seven experiment samples for transition structure was used in this research at different angles ( 10° - 90° ).
It was shown that froud number has a clear effect on the depth of the scouring, morever the high discharge rates cause an increase of the ratio between the length of the scour and its depth.
In order to select the best flaring angle it was shown that the angle of 40° has the most discharge rate, least structure length and least angle scour depth, with the firmly of t
... Show MorePorous silicon was prepared by using electrochemical etching process. The structure, electrical, and photoelectrical properties had been performed. Scanning Electron Microscope (SEM) observations of porous silicon layers were obtained before and after rapid thermal oxidation process. The rapid thermal oxidation process did not modify the morphology of porous layers. The unique observation was the pore size decreased after oxidation; pore number and shape were conserved. The wall size which separated between pore was increased after oxidation and that effected on charge transport mechanism of PS