Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequencies (symmetric and asymmetric modes) based on the image modes applied by the Gaussian 09 display. The whole relations for the vibration modes were also done including nCH stretching, nC--C stretching, δCH, δring (δC--C--C) deformation in plane of the molecule) and gCH, gring (gC--C--C) deformation out of plane of the molecule. The assignment also included modes of puckering, breathing and clock-anticlockwise bending vibrations.
Dans le roman moderne, le type du héros est depuis longtemps devenu suspect. Il risque même de disparaitre dans ce qu´on désigne le Nouveau Roman qui, se concentrant plutôt sur les objets, décrits minutieusement, refuse la fonction épistémologique traditionnelle de la littérature. Cette conception se manifeste, sur le plan formel, par certains traits typiques, comme la relativisation des points de vue, la décomposition de l´action, la destruction du temps, la décomposition de l´espace et la désintégration du personnage romanesque dont les liens avec la société sont coupés.
The researcher focused on the importance of the physical abilities of the tennis game, as this game is one of the games that are characterized by its specificity in performance as this game is characterized by continuous movement and dealing with different elements, so this game requires the development of muscle strength, which plays an important role in Performance skills in the game of tennis. There are several methods to develop strength, including flat hierarchical technique, which is one of the most common forms of training in the development of muscle strength. As for the research problem, the researcher found a method that has an effect on the development of force. Therefore, the researcher tried to diversify a
... Show MoreCoagulation is the most important process in drinking water treatment. Alum coagulant increases the aluminum residuals, which have been linked in many studies to Alzheimer's disease. Therefore, it is very important to use it with the very optimal dose. In this paper, four sets of experiments were done to determine the relationship between raw water characteristics: turbidity, pH, alkalinity, temperature, and optimum doses of alum [ .14 O] to form a mathematical equation that could replace the need for jar test experiments. The experiments were performed under different conditions and under different seasonal circumstances. The optimal dose in every set was determined, and used to build a gene expression model (GEP). The models were co
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The covid-19 pandemic sweeping the world and has rendered a large proportion of the workforce as they are unable to commute to work. This has resulted in employees and employers seeking alternative work arrangements, including the software industry. Then comes the need for the global market and international presence of many companies to implement the global virtual teams (GVTs). GVTs members are gradually engaged in globalized business environments across space, time and organizational boundaries via information and communication technologies. Despite the advancement of technology, the project managers are still facing many challenges in communication. Hense, to become a successful project manager still a big challenge for them. This study
... Show MoreBackground :Evening preparation for colonoscopy is often unsatisfactory and inconvenient. This study was performed to compare the efficacy of bowel preparation at two different timings: night before and morning of endoscopy and to compare the cecal intubation rate and disturbance of sleep hours between these two groups.
Methods: In this prospective randomized endoscopist- blinded trial, 150 patients were enrolled between March 2010 and August 2011. Patients aged between 18 to 80 years needing colonoscopy were included. Patients with prior bowel surgery, suspected bowel obstruction or those who didn't completely fulfill the preparation instructions were excluded. Patients received polyethyelen glycol electrolyte preparation in a mornin
Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on
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