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.
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Theoretical spectroscopic studies of beryllium oxide has been carried out, potential energy curves for ground states X1Σ+ and exited states A1Π , B1Σ+ by using two functions Morse and and Varshni compared with experimental results. The potentials of this molecule are agreement with experimental results. The Fortrat Parabola corrcponding to and branches were determind in the range 1<J<20 for the (0-0) band. It was found that for electronic transition A1Π- X1Σ+ the bands head lies in branche of Fortrat p |
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The need for optical fibers has emerged for its ability to transmit information with less attenuation and over long distances. In this work, four optical fibers with core radii from 1 μm to 4.75 μm in steps of 1.25 μm and a numerical aperture of 0.17 were studied and their modes properties have been calculated at a wavelength of 633 nm by using RP Fiber Calculator (free version 2022). Also, the effect of increasing the core radius on these properties has been studied. Multimode fibers can be obtained when the radius of the fiber core is large compared to the operating wavelength of the fiber which is less than the cutoff wavelength of the mode. Otherwise, a single-mode fiber is obtained. It has been concluded that all the calculated p
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Background: Rheumatoid arthritis (RA) is an autoimmune disease, where the normal joint tissues attacked by body’s immune system, causing their inflammation. Cluster of Differentiation 69 (CD69) is a human transmembrane C-Type lectin protein encoded by the CD69 gene. It’s expression was induced by activation (in vivo and in vitro) of T lymphocytes and Natural Killer (NK) Cells. As CD69 early activation has been implicated in the pathogenesis of some inflammatory diseases, its expression on peripheral blood T-lymphocytes must be evaluated.
Objective: To evaluate the expression of CD69 on peripheral blood T-lymphocytes in RA Iraqi patients.
Patients and methods: This study carried out between March 2
An effective two-body density operator for point nucleon system folded with the
tenser force correlations ( TC's), is produced and used to derive an explicit form for
ground state two-body charge density distributions (2BCDD's) applicable for
19F,22Ne and 26Mg nuclei. It is found that the inclusion of the two-body TC's has the
feature of increasing the central part of the 2BCDD's significantly and reducing the
tail part of them slightly, i.e. it tends to increase the probability of transferring the
protons from the surface of the nucleus towards its centeral region and consequently
makes the nucleus to be more rigid than the case when there is no TC's and also
leads to decrease the
1/ 2
2 r of the nucleus. I
Quantum mechanical computations is conducted using DFT (Density Functional Theory) and PM3 (Parameterized Model 3), also, using DFT of (B3LYP) with a 6-311++G (d, p) with G09 application. These molecular three components include structure, electronic charge density and energetic characteristics of chosen phytomedicine compounds. The impact of functional groups on physical characteristics were studied using myricetin, linebacker, and flavone because of their chemical structures. For phytomedicine compounds, we utilized quantum mechanical simulations to estimate bond length, energy, vibration(vib.) modes, charge density and mechanical properties (cruelty, strength, stiffness, for the measurements of the lengths and energy of the
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IR spectra of entrance and exit channels of methane and radical oxygen reaction are predicted in the ground state energy. Ab initio calculations at perturbation theory (MP2) with Dunning correction- consistent basis set (aug-cc-pVDZ) have been used. The calculations predicted structures, vibrational frequencies and potential energy surface. Three van der Waals minima from three adiabatic potential energy surfaces have been predicted in entrance and exit channels. Vibration frequency of 3209 cm-1 and 3212 cm-1 of C-H stretching in entrance structures are predicted while O-H vibrational frequency is predicted to be at 3673 cm-1 in the other channel. The lowest energy structure in entrance
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Numerical simulation of charge density produced in plasma actuators is dependent upon the development of models dealing with electrical properties. The main aim of this work is to investigate the characteristics surface charge density and space charge density of DBD plasma actuator. A simple design of surface dielectric barrier discharge plasma actuator is used in the study. The discharge gas was N2:H2 mixture with applied voltage equal to 1.5 kV. A theoretical plasma model is used to establish the charge density details. Results show that surface charge density increased in value and spread in width alone the exposed electrode as the voltage increased and reached to the amplitude value.
In this research, the seasonal Optimal Reliable Frequency (ORF) variations between different transmitter/receiver stations have been determined. Mosul, Baghdad, and Basra have been chosen as tested transmitting stations that located in the northern, center, and southern of Iraqi zone. In this research, the minimum and maximum years (2009 and 2014) of solar cycle 24 have been chosen to examine the effect of solar activity on the determined seasonal ORF parameter. Mathematical model has been proposed which leads to generate the Optimal Reliable Frequency that can maintain the seasonal connection links for different path lengths and bearings. The suggested ORF parameter represented by a different orders polynomial equation. The polynom
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