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51.
Maha Chaieb Héla Habli Leila Mejrissi Attieh A Al‐Ghamdi Brahim Oujia Florent Xavier Gadéa 《International journal of quantum chemistry》2017,117(22)
An extensive diabatic investigation of the NaRb species has been carried out for all excited states up to the ionic limit Na‐Rb+. An ab initio calculation founded on the pseudopotential, core polarization potential operators and full configuration interaction has been used with an efficient diabatization method involving a combination of variational effective hamiltonian theory and an effective overlap matrix. Diabatic potential energy curves and electric dipole moments (permanent and transition) for all the symmetries Σ+, Π, and Δ have been studied for the first time. Thanks to a unitary rotation matrix, the examination of the diabatic permanent dipole moment (PDM) has shown the ionic feature clearly seen in the diabatic 1Σ+ potential curves and confirming the high imprint of the Na‐Rb+ ionic state in the adiabatic representation. Diabatic transition dipole moments have also been computed. Real crossings have been shown for the diabatic PDM, locating the avoided crossings between the corresponding adiabatic energy curves. 相似文献
52.
A molecular thermodynamic model for polyelectrolyte systems—called pePC-SAFT—is proposed. The effect of charged monomers within the polyelectrolyte chain is explicitly taken into account in the reference term by replacing the hard-chain contribution of the PC-SAFT model by a charged-hard-chain contribution. Moreover, counterion condensation is accounted for to determine the effective number of charges along the polyion as well as of free counterions. The electrostatic contribution of the free counterions is described by a Debye–Hückel term. 相似文献
53.
A simple, rapid and efficient sample preparation technique, dispersive liquid-liquid microextraction, coupled with gas chromatography-flame ionization detection has been developed to determine N-methylpyrrolidine in cefepime. The effect of various experimental factors on the preparation procedure, such as the nature and volume of extraction and disperser solvents, extraction time, the nature of buffer and its pH, and salt effect, was investigated, optimized and the following results were obtained: extraction solvent, chloroform; dispersive solvent and solvent for dissolving cefepime, a mixture of methanol/water (88:12, v/v); salting out agent, NaCl; and buffer, carbonate/bicarbonate (C=0.5?M, pH=12). The optimized conditions were applied to the real sample (cefepime) for the extraction and determination of N-methylpyrrolidine. The calibration graph is linear from 0.02 to 850?mg/L with the square of correlation coefficient 0.999. LOD and LOQ are 6.4 and 21.2?μg/L in solution, respectively, and 0.2 (2×10(-5) ) and 0.6 (6×10(-5) ) μg/g (%, w/w) in cefepime powder, respectively, using sample size 50?mg. Repeatability of the method is good and RSD% for six repeated experiments (C=170?mg/L) is 6.35%. 相似文献
54.
Jafar Akbari Akbar Heydari Leila Ma’mani Seyed Hassan Hosseini 《Comptes Rendus Chimie》2010,13(5):544-547
An efficient and practical protocol for the chemoselective N-Boc protection of various structurally different aryl, aliphatic and heterocyclic amines was carried out with (Boc)2O using protic 1, 1, 3, 3-tetra-methylguanidinium acetate (10 mol%) as recyclable catalyst under solvent free condition at ambient temperature. No competitive side reactions (isocyanate, urea and N, N-di-Boc) were observed. α-Amino alcohols afforded the N-Boc-derivative without oxazolidinone formation. 相似文献
55.
56.
Parvin Farshchi Seyed Khatiboleslam Sadrnezhaad Naser Moharram Nejad Mahmood Mahmoodi Leila Ibrahimi Ghavam Abadi 《Journal of nanoparticle research》2011,13(8):3511-3519
Using survey data, public awareness of and attitudes toward nanotechnology are examined in Iran (N = 759). Iran is a developing country with a national nanotechnology action plan for a ten year period starting from 2003
and has been active in the field of research and development of nanotechnology meanwhile. First, the results show that majority
of people are still not familiar with nanotechnology and perceived risks posed by this technology are not considered to be
a lot and most people feel its benefits outweigh the risks. The emotions toward this technology are of a hopeful and positive
nature and this technology is looked upon favorably in Iran. In particular, our results reveals that although the level of
trust is high specially in scientists to communicate the risks with the public, there are a great number who just have some
trust not quite a lot of it. Knowing that it is a hard and time-consuming effort to manage a nation’s view on nanotechnology,
extensive research as well as collaboration with other countries is needed to effectively communicate the risks in time. 相似文献
57.
Spintronics has received a great attention and significant interest within the past decades,and provided considerable and remarked applications in industry and electronic information etc.In spintronics,the MgO based magnetic tunnel junction(MTJ) is an important research advancement because of its physical properties and excellent performance,such as the high TMR ratio in MgO based MTJs.We present an overview of more than a decade development in MgO based MTJs.The review contains three main sections.(1) Research of several types of MgO based MTJs,including single-crystal MgO barrier based-MTJs,double barrier MTJs,MgO based MTJs with interlayer,novel electrode material MTJs based on MgO,novel barrier based MTJs,novel barrier MTJs based on MgO,and perpendicular MTJs.(2) Some typical physical effects in MgO based MTJs,which include six observed physical effects in MgO based MTJs,namely spin transfer torque(STT) effect,Coulomb blockade magnetoresistance(CBMR) effect,oscillatory magnetoresistance,quantum-well resonance tunneling effect,electric field assisted magnetization switching effect,and spincaloric effect.(3) In the last section,a brief introduction of some important device applications of MgO based MTJs,such as GMR & TMR read heads and magneto-sensitive sensors,both field and current switching MRAM,spin nano oscillators,and spin logic devices,have been provided. 相似文献
58.
Inorganic mercury concentration was measured in the muscle tissues of four types of fish in the aquatic international Anzali Wetland ecosystem in Guilan. In the same ecosystem, the northern pike is able to concentrate inorganic mercury in its body more than other fish. In each species, a fish with the highest amount of inorganic mercury was selected for determination of thermodynamic parameters of inorganic mercury extraction using calculation of the equilibrium constant and fitting of ln Kc versus inverse temperature at the atmospheric pressure. The origins of thermodynamic parameters were discussed. The extraction processes were done in the range of temperatures from 331.15 to 365.15 K and at atmospheric pressure. Results show that the extraction of mercury compounds from SH groups of sulfhydryl proteins in fish muscle tissue is an endothermic process with a positive value for entropy and Gibbs free energy changes at room temperature. 相似文献
59.
A dispersive liquid‐liquid microextraction method based on the dispersion of 1,2‐dichlorobenzene as an extraction solvent into an aqueous phase in the presence of ethanol as a dispersive solvent for the preconcentration of Co2+ and Ni2+ ions is discussed. 1‐Nitroso 2‐naphtol was used as a chelating agent prior to the extraction and the preconcentrated analyte was determined by flame atomic absorption spectrometry. The effect of various experimental parameters including the extraction and dispersive solvent type and volume, pH, amount of the chelating agent, etc. on the microextraction and complex formation was investigated for finding the optimum conditions. The enhancement factors were about 61.9 and 51.8, the calibration graphs were linear in the range of 10‐150 μgL?1 and 10‐250 μgL?1 with detection limits of 2.42 μgL?1 and 1.59 μgL?1, and RSD (n = 5) of 3.08% and 2.17% for cobalt and nickel, respectively. The method was successfully applied to the determination of Co and Ni in water and vitamin B12. 相似文献
60.
High-order harmonic generation from muonic atoms exposed to intense laser fields is considered. Our particular interest lies in effects arising from the finite nuclear mass and size. We numerically perform a fully quantum mechanical treatment of the muon-nucleus dynamics by employing modified soft-core and hard-core potentials. It is shown that the position of the high-energy cutoff of the harmonic spectrum depends on the nuclear mass, while the height of the spectral plateau is sensitive to the nuclear radius. We also demonstrate that gamma-ray harmonics can be generated from muonic atoms in ultrastrong VUV fields, which have potential to induce photonuclear reactions. 相似文献