The charge transfer at C23H17F8N8O2PRu, C44H30BF4N5O4Ru, C56H52CL5N5OOsP2 and C76H88F80N24O11P10Ru4 nitrosyl complexes are investigation and studies theoretically using the quantum consideration. Charge transfer behavior largely rely to the electric properties of nitrosyl complexes system whose depending on the main important parameters for the transmission rate constant such that: orientation transition energy, overlapping coupling coefficient, driving force energy, height barrier and Temperature T (K). Data results have been evaluated using a MATLAB program. Results show that rate of charge transfer increases due to increases the orientation transition energy.
In this work, an estimation of the key rate of measurement-device-independent quantum key distribution (MDI-QKD) protocol in free space was performed. The examined free space links included satellite-earth downlink, uplink and intersatellite link. Various attenuation effects were considered such as diffraction, atmosphere, turbulence and the efficiency of the detection system. Two cases were tested: asymptotic case with infinite number of decoy states and one-decoy state case. The estimated key rate showed the possibility of applying MDI-QKD in earth-satellite and intersatellite links, offering longer single link distance to be covered.
A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this
... Show MoreA set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy
... Show MoreThree complexes of copper(II) and iron(II) with mixed ligands acetylacetonebis(thio-semicarbazone)- ABTSH2 and benzaldazine- BA have been prepared and characterized using different physico-chemical techniques including the determination of metal contents, mole-cular weight, measurement of molar conductivity, magnetic moment, molar refraction, infrared and electronic spectra. Accordingly, octahedral complexes having general formulaes [Cu2(ABTSH2)2(BA)2Cl2]Cl2 and [M2(ABTSH2)2(BA)2(SO4)2] {M= Cu(II) or (Fe(II)} have been proposed. The resulted complexes screened for antifungal activity in vitro against the citrus pathogen Aspergillus niger and Fusarium sp. which caused root rot of sugar and the beans pathogen Alternaria sp. All the complex
... Show MoreThe possibility of predicting the mass transfer controlled CaCO3 scale removal rate has been investigated.
Experiments were carried out using chelating agents as a cleaning solution at different time and Reynolds’s number. The results of CaCO3 scale removal or (mass transfer rate) (as it is the controlling process) are compared with proposed model of prandtl’s and Taylor particularly based on the concept of analogy among momentum and mass transfer.
Correlation for the variation of Sherwood number ( or mass transfer rate ) with Reynolds’s number have been obtained .
A description of the theoretical of the reorganization energies have been described according to the outer-sphere Marcus model .It is a given expression according this model unable to evaluate the reorganization energy for electron transfer at liquid /liquid interface. The spherical model approach have been used to evaluate the radius of donor and acceptor liquid alternatively .Theoretical results of the reorganization free energy for electron transfer at liquid/liquid interface system was carried out . Matlap program is then used to calculate ð¸0 for electron transfer reaction between water donor stated and many liquid acceptor state. This shows a good agreement with the experiment. The results
... Show MoreIn this study, a theoretical scenario has been used to calculate the electronic current in sensitizer N3 molecule contact to TiO2 semiconductor for electrons in functional solar cells. It is known to play an important role on the compute the eficiency of solar cell. Some parameters of electronic current such as the transition energy, driving force energy, barrier height coupling overlapping values are determined. Transition energy is a necessary parameter to calculate the electronic current in solar cell with using wide polarity solvents Acetic acid, 2-Methoxyethanol, 1-Butanol, Methyl alcohol, chloroform, N,N-Dimethylacetamide and Ethyl alcohol via the quantum donor-acceptor system. Here, we show the results of transition energy can be var
... Show More(3) (PDF) Theoretical calculation of the electronic current at N3 contact with TiO2 solar cell devices. Available from: https://www.researchgate.net/publication/362780274_Theoretical_calculation_of_the_electronic_current_at_N3_contact_with_TiO2_solar_cell_devices [accessed May 01 2023].
The purpose of this research is to synthesize a new mixed ligand Schiff base complexes of Co(II),Ni(II),Cu(II), Zn(II), Cd(II), and Hg(II),which are formulated from the Schiff base (L) that resulted from orthophathalaldehyde (2-PA) with 4-chloroaniline(4-NA). Diagnosis of prepared Ligand and its complexes is done by spectral methods as 1H–NMR, mass spectrometer, FTIR, UV-Vis, molar conductance, elemental microanalyses, atomic absoption and magnetic susceptibility. The analytical studyofall new complexes has shown octahedral geometries. Organic performance study of ligand Schiff base and its complexes reveals different activities agansit four types of bactria; two gram (+) and two gram (-) .
Utilizing the Turbo C programming language, the atmospheric earth model is created from sea level to 86 km. This model has been used to determine atmospheric Earth parameters in this study. Analytical derivations of these parameters are made using the balancing forces theory and the hydrostatic equation. The effects of altitude on density, pressure, temperature, gravitational acceleration, sound speed, scale height, and molecular weight are examined. The mass of the atmosphere is equal to about 50% between sea level and 5.5 km. g is equal to 9.65 m/s2 at 50 km altitude, which is 9% lower than 9.8 m/s2 at sea level. However, at 86 km altitude, g is close to 9.51 m/s2, which is close to 15% smaller than 9.8 m/s2. These resu
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