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We performed ab initio molecular orbital (MO) calculations using Hartree—Fock SCF, and second- and fourth-order Møller—Plesset perturbation theory for hydrogen migration reactions on the singlet vinyl fluoride potential energy surface. We used different basis sets and polarization functions to obtain the stationary point geometries and activation barriers. Basis set and the polarization function extension have small effects, while the correlation energy evaluation leads to new conclusions for one of the studied reactions: the product singlet CHCH2F is not a true local minimum on the potential energy surface.  相似文献   
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The polymorphic forms II and III of paracetamol were obtained by melting the marketed form I. Under the melting and cooling conditions used, it was possible to obtain forms I, II and III. The recrystallization conditions and the physical properties of forms II and III were investigated by means of various techniques: thermomicroscopy, DSC analysis, infrared microspectrometry and X-ray powder diffraction at room temperature and as a function of temperature. Form III was found to be very unstable. However, its formation seems to be an important intermediate step in the preparation of form II.  相似文献   
24.
The main light-harvesting fraction from Pelvetia canaliculata was isolated on a sucrose density gradient from digitonin-solubilized chloroplasts. After further solubilization by dodecyl maltoside, the bulk fraction was separated into two subunits by preparative isoelectric focusing. The more acidic brown fraction was mainly composed of 22 kDa polypeptides having an apparent pI of 4.55. Its pigment composition was very simple, containing chlorophyll (Chi) a, Chi c and fucoxanthin. The in vivo spectral properties of fucoxanthin, namely a shift in light absorption to the green and efficient energy transmission to Chi a, were conserved in this subunit. No xanthophyll associated with photoprotection was found in this band, even when obtained from photoinhibited thalli. The less acidic green band contained predominantly 22 kDa polypeptides that were resolved into numerous components by denaturing isoelectric focusing. Its pigment composition was more complex, containing, in addition, pigments of the so-called xanthophyll cycle. In photoinhibited thalli, about half of the violaxanthin was converted into antheraxanthin and zeaxanthin. All the pigments of the xanthophyll cycle were specifically associated with this subunit, and it may thus have a central role in the thermal dissipation of the absorbed light energy as postulated for light-harvesting complex II isolated from green plants.  相似文献   
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We show that the conjugacy problem is solvable in [finitelygenerated free]-by-cyclic groups, by using a result of O. Maslakovathat one can algorithmically find generating sets for the fixedsubgroups of free group automorphisms, and one of P. Brinkmannthat one can determine whether two cyclic words in a free groupare mapped to each other by some power of a given automorphism.We also solve the power conjugacy problem, and give an algorithmto recognize whether two given elements of a finitely generatedfree group are twisted conjugated to each other with respectto a given automorphism. 2000 Mathematics Subject Classification20F10, 20E05.  相似文献   
27.
Abstract We prove existence and uniqueness of a viscosity solution of the Dirichlet problem related to the prescribed Levi mean curvature equation, under suitable assumptions on the boundary data and on the Levi curvature of the domain. We also show that such a solution is Lipschitz continuous by proving that it is the uniform limit of a sequence of classical solutions of elliptic problems and by building Lipschitz continuous barriers. Keywords: Levi mean curvature, Quasilinear degenerate elliptic PDE’s, Viscosity solutions, Comparison principle, Global Lipschitz estimates  相似文献   
28.
When establishing a model of fluid flow in marine modeling, a key issue is the choice between a rigid-lid approach or a free surface level model. This is not a trivial issue as it plays an important role, not only in the choice of the numerical techniques, but also in the qualitative and quantitative aspects of the numerical results. Most software use either free surface or rigid-lid hypotheses, but comparing their results is difficult, since the numerical tools used are in general, extremely different. In this work, some numerical investigations comparing rigid-lid and free surface models are presented. A numerical method using Galerkin's method, but with a new basis, is applied to solve the rigid-lid equations in a realistic domain with varying bottom. A numerical method, similar to the one already used for free surface equations (the same truncating method and precision level) is applied, where the main differences between the simulation results depend only on the model employed. In addition, a comparative simulation between rigid-lid and free surface models to study marine circulation in the bay of Calvi (Corsica) is presented, and numerical results in the non-stratified case only (fluid with constant density) are described, as no further difficulties appear in the stratified case.  相似文献   
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We consider a family of tight contact forms on the three-dimensional torus and we compute the relative Contact Homology by using the variational theory of critical points at infinity. We will also show local stability.  相似文献   
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