PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1), and according to PM3 fall in the ranges;
CH2 str. (3124-3138cm-1), C=C str. (1873-1939cm-1), ring str. (C-C str.) (1289-1430cm-1). δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
Other interesting correlations were also be obtained for the frequencies of similar vibrations. Distribution of electronic charge density on atoms of 5Radialene molecule were also calculated and studied.
A quantum mechanical description of the dynamics of non-adiabatic electron transfer in metal/semiconductor interfaces can be achieved using simplified models of the system. For this system we can suppose two localized quantum states donor state |D› and acceptor state |A› respectively. Expression of rate constant of electron transfer for metal/semiconductor system derived upon quantum mechanical model and perturbation theory for transition between |ð·âŒª and |ð´âŒª state when the coupling matrix element coefficient is smaller than 0.025eV. The rate of electron transfer for Au/ ZnSe and Au/ZnS interface systems is evaluated with orientation free energy using a Matlap program. The
... Show MoreThe calculation. of the nuclear. charge. density. distributions. ρ(r) and root. mean. square. radius.( RMS ) by elastic. electron. scattering. of medium. mass. nuclei. such. as (90Zr, 92Mo) based. on the model. of the modified. shell. and the use of the probability. of occupation. on the surface. orbits. of level 2p, 2s eroding. shells. and 1g gaining. shells. The occupation probabilities of these states differ noticeably from the predictions of the SSM. We have found. an improvement. in the determination. of ground. charge. density. and this improvement. allow. more precise. identification. of (CDD) between. (92Mo- 90Zr) to illustrate the influence of the extra
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The plasma source can restrict the motion of charges that are localizing in the non equilibrium distribution of charge energy and reducing the electrons transport across magnetic field . The electrons & ions motion are controlled by ambipolar electric field and charge–atom collision . the source density for a given electron temperature and a given ion are considered to evaluate the diffusion coefficient . the ambipolar diffusion coefficient and the cross field diffusion coefficient for charge transfer are calculated through magnetized plasma in a uniform magnetic field , and an approximation ambipolar diffusion coefficient is evaluated. The result, showes how the diffusion process is gradually im
... Show Morethe physical paraneters of oxadizole derivaties as donor molecules have been measured the charge transfer and methanol as solvent have been estimated from the electonic spectra
The present study utilised date palm fibre (DPF) waste residues to adsorb Congo red (CR) dye from aqueous solutions. The features of the adsorbent, such as its surface shape, pore size, and chemical properties, were assessed with X-ray diffraction (XRD), BET, Fourier-transform infrared (FTIR), X-ray fluorescence (XRF), and field emission scanning electron microscope (FESEM). The current study employed the batch system to investigate the ideal pH to adsorb the CR dye and found that acidic pH decolourised the dye best. Extending the dye-DPF waste mixing period at 25°C reportedly removed more dye. Consequently, the influence of the starting dye and DPF waste quantity on dye removal was explored in this study. At 5 g/L dye concentration, 48% d
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In this project we analyze data of a large sample of gas rich dwarfs galaxies including; Low Surface Brightness Galaxies (LSBGs), Blue Compact Galaxies (BCGs), and dwarfs Irregulars (dIr). We then study the difference between properties of these galaxies in the range of radio frequencies (B-band). The data are available in HIPASS catalogue and McGaugh’s Data Page. We depended also NASA/IPACExtragalactic Databes web site http://ned.ipac.caltech.edu in the data reduction. We measured the gas evolution (HI mass), gas mass-to-luminosity ratio, and abundance of the elements such as the oxygen abundance for these galaxies. Our results show a
... Show MoreThe dynamic response of foundation rest on collapsible soil in dry and soaked states is studied through wide experimental programmed. Gypseous soil from Tikrit governorate area was obtained and subjected to various physical and chemical analysis to determine its properties. Steel rectangular footing (400x200x20) mm is manufactured. The machine is fitted to the footing, then the model machine foundation is placed centrally over the prepared soil layer in steel container (1200x 1000x1000)mm with proper care to maintain the center of gravity of whole system lie in the same vertical line with container.Then, the footing is subjected to vertical harmonic loading using a rotating mass type mechanical oscillator to simulate different dynamic lo
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The present work divided into two parts, first the experimental side which included the
measuring of the first natural frequency for the notched and unnotched cantilever composite beams
which consisted of four symmetrical layers and made of Kevlar- epoxy reinforced. A numerical
study covers the effect of notches on the natural frequencies of the same specimen used in the
experimental part. The mathematical model for the beam contains two open edges on the upper
surface. The effect of the location of cracks relative to the restricted end, depth of cracks, volume
fraction of fibers and orientation of the fiber on the natural frequencies are explored. The results
were calculated using the known engineering program (ANSY
In this work, the effects of x-value on electrical and optical properties was studied for the two dimensional (2D)GaAs1-xPxstructure by applying the density functional theory.We found that the gallium arsenide(GaAs) and gallium phosphide(GaP) monolayers are bound to each other, while the charge transfer between these two materialsleads to tuning the band gap value between 1.5 eV for GaAs to 2.24 eV for GaP. The density of state, band structure, and optical properties are investigated in this paper.
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Charge-transfer (CT) complexes of adenine (Ade.), guanine (Gua.), xanthine (Xan.), and inosine (Ino.) as electron donors with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ), 2,3,5,6-tetrabromo-1,4-benzoquinone (Bromanil)(BA) as π – electron acceptors and iodine (Iod.) as σ – electron acceptor were studied and their electronic spectra recorded .In each case one (CT) band was observed and recorded. These spectroscopic investigations made in ethanol solvent at (20°C) temperature. The values of equilibrium constant (KCT), change in standard free energy (ΔG°), molar extinction coefficient (εCT(, absorption band energy (hνCT) of CT complexes and the association energy of the CT complexes-excited state (W) were calculated and studie
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