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91.
Soulef Jellali Leila Mejrissi Mahmoud Mohery Brahim Oujia Florent Xavier Gadéa 《Molecular physics》2013,111(20):2910-2923
ABSTRACTThe structural and electronic properties of (SrLi)+ molecular ion have been determined by the use of ab initio approaches. Potential energy curves (PECs) with their spectroscopic constants (Re, De, ωe, Te, Be and ωeχe) have been calculated. Also, the vibrational properties and the electric dipole moments, either permanent (PDM) or transition (TDM) ones, have been investigated and analysed. Large Gaussian basis sets, the full valence configuration interaction (FCI) and the formalism of non-empirical pseudo-potential including the two approaches, effective core potential (ECP) and core polarisation potential (CPP), are analysed. Therefore, (SrLi)+ is considered as a two effective electrons system. Numerous excited states of symmetries 1,3Σ+, 1,3Π and 1,3Δ dissociating below the ionic limit Sr2+Li? have been investigated. This study shows interesting behaviours around the avoided crossing related to charge transfer involving important processes in physics and astrophysics such as dynamics, pre-dissociation and inelastic transitions. 相似文献
92.
The structure of K0.92(2) Zn0.08(2) H1.92(2) (PO4) was determined using single-crystal X-ray diffraction. The crystal structure of the Zn-KDP belonged to the tetragonal space group $ \mathrm{I}\overline{4}2\mathrm{d} $ , with cell parameters of a?=?b?=?7.4487(5)?Å and c?=?6.9703(5)?Å, 386.73(5) Å3, Z?=?4, and R?=?0.023. Zn2+ ions were used as substitutes for K+ ions with hydrogen vacancy. The Zn-KDP single crystals were submitted to further Raman, infrared, and 1H NMR studies to investigate chemical group functionalisation, possible bonding between the organic and inorganic materials, and partial substitution of K+ by Zn2+. The latter partial substitution was confirmed by the deviation of IR frequencies for O–H stretching, the variation of IR and Raman frequencies for stretching and bending vibrations ν(PO4) of H2PO4, and the appearance of additional Raman (147, 386 and 481 cm?1) vibrational bands. Electrical conductivity measurements were performed on polycrystalline pellets of Zn-KDP and pure KDP at room temperatures (RT) of up to 473K. In both cases, a conductivity jump close to 453K was observed, and a stronger increase of conductivity was measured. 相似文献
93.
We study the flow of two immiscible and incompressible fluids through a porous media c,onsisting of different rock types: capillary pressure and relative permeablities curves are different in each type of porous media. This process can be formulated as a coupled system of partial differential equations which includes an elliptic pressurevelocity equation and a nonlinear degenerated parabolic saturation equation. Moreover the transmission conditions are nonlinear and the saturation is discontinuous at interfaces separating different media. A change of unknown leads to a new formulation of this problem. We derive a weak form for this new problem, which is a combination of a mixed formulation for the elliptic pressure-velocity equation and a standard variational formulation for the new parabolic equation. Under some realistic assumptions, we prove the existence of weak solutions to the implicit system given by time discretization. 相似文献
94.
Rachid Essehli Brahim El Bali Aziz Alaoui Tahiri Mohammed Lachkar Bouchaib Manoun Michal Duek Karla Fejfarova 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(12):i120-i124
The crystal structures of three isotypic orthorhombic dihydrogendiphosphates, namely dipotassium copper(II)/nickel(II)/zinc(II) bis(dihydrogendiphosphate) dihydrate, K2M(H2P2O7)2·2H2O (M = Cu, Ni and Zn), have been refined from single‐crystal data. The M2+ and K+ cations are located at sites of m symmetry, and the P atoms occupy general positions. These compounds also exist in triclinic forms with very similar structural features. The structures of both forms are compared, as well as the geometry of the MO6 octahedron, which is considerably elongated towards the water molecules for M = Ni and Cu. Such elongation has not been observed among the other representatives of the family. A Raman study of the whole series K2M(H2P2O7)2·2H2O (M = Mn, Co, Ni, Cu, Zn and Mg) is reported. 相似文献
95.
Marcela Hurtado Dr. Manuel Yánez Prof. Dr. Rebeca Herrero Andrés Guerrero Juan Z. Dávalos Dr. José‐Luis M. Abboud Prof. Dr. Brahim Khater Dr. Jean‐Claude Guillemin Dr. 《Chemistry (Weinheim an der Bergstrasse, Germany)》2009,15(18):4622-4629
The acidity‐enhancing effect of BH3 in gas‐phase phosphine ? boranes compared to the corresponding free phosphines is enormous, between 13 and 18 orders of magnitude in terms of ionization constants. Thus, the enhancement of the acidity of protic acids by Lewis acids usually observed in solution is also observed in the gas phase. For example, the gas‐phase acidities (GA) of MePH2 and MePH2 ? BH3 differ by about 118 kJ mol?1 (see picture).
96.
The interactions between poly(acrylamide-co-(N-octyl-4-vinylpyridinium bromide)) [AM5/VP5C8Br] cationic polyelectrolyte, and clay particles in dilute aqueous suspensions are studied in the aim of adsorption and flocculation. The extents of both phenomena are significantly influenced by the ionic strength of the medium. The adsorption of the clay particles on the copolymer chains occurs initially by the hydrophobic interaction. As flocculation mechanisms, the hydrophobic interaction between copolymer chains and the clay particles appears to be principal. In this work, we have prepared a copolymer which has been characterized by conductivity, viscosity, 1H NMR, and FT-IR spectroscopies. The copolymer dosage and pH are two of the most important experimental parameters in the coagulation/flocculation operations used for study and optimization of the wastewater treatment operations. Under optimized conditions, 97% efficiency of the turbidity elimination, with a very low flocculant concentration of 3?ppm have been achieved in order to produce drinking water with standard limits around the world (< 1 NTU). The conclusion drawn on the basis of these results is that wastewater treatment using this new copolymer [AM5/VP5C8Br] has proved to be a good flocculant in overseeing of wastewater turbidity problems. 相似文献
97.
Brahim Bennani Abdelali Kerbal Brahim El-Bali Michael Bolte 《Journal of chemical crystallography》2009,39(6):466-468
Abstract The crystal structure of the title compound, C11H11NOS, was determined by an X-ray diffraction analysis. The compound crystallizes in the monoclinic space group P21/c with cell parameters a = 10.533(2) ?, b = 12.7826(19) ?, c = 7.6491(17) ?, β = 107.997(17)°, V = 979.5(3) ?3 and Z = 4. The S containing heterocycle adopts a sofa conformation, whereas the 5-membered ring adopts an envelope conformation.
The crystal packing is characterized by weak C–H···N contacts and π-stacking interactions.
Graphical Abstract The title compound, 3-methyl-3a,4-dihydro-3H-thiochromeno[4,3-c]isoxazol was synthesized by an 1,3 dipolar cycloaddition reaction
and its crystal structure determined. Single crystal X-ray diffraction analysis reveals that the aromatic 6-membered ring
is planar, whereas the ring containing the S atom adopts a sofa conformation and the 5-membered ring an envelope conformation.
The methyl group is in an equatorial position.
相似文献
98.
The problem of estimating the Markov renewal matrix and the semi-Markov transition matrix based on a history of a finite semi-Markov
process censored at time T (fixed) is addressed for the first time. Their asymptotic properties are studied. We begin by the definition of the transition
rate of this process and propose a maximum likelihood estimator for the hazard rate functions and then we show that this estimator
is uniformly strongly consistent and converges weakly to a normal random variable. We construct a new estimator for an absolute
continous semi-Markov kernel and give detailed derivation of uniform strong consistency and weak convergence of this estimator
as the censored time tends to infinity.
This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
99.
100.
Brahim Ayed Mohamed Krifa Amor Haddad 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(7):i98-i100
The single crystal of sodium manganese arsenate (1.72/3.28/12), Na1.72Mn3.28(AsO4)3, used for analysis was prepared by solid‐state reaction at 1073 K. The compound crystallizes in the monoclinic system in space group C2/c. The structure consists of a complex network of edge‐sharing MnO6 octahedral chains, linked together by AsO4 tetrahedra, forming two distinct channels, one containing Na+ cations and the other occupied statistically by Mn+ and Na+ cations. 相似文献