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211.
A set of exact conditions is compiled for the purpose of developing and testing approximations for the exchange-correlation energy as a functional of the electron density. Special emphasis is placed upon recently developed density-scaling relationships. Commonly used generalized gradient approximations are compared against several of these conditions. A direct tabular comparison of these functionals (not of calculated properties) with one another is also made. © 1994 John Wiley & Sons, Inc. 相似文献
212.
213.
214.
E. N. Yurchenko G. E. Kramareva N. G. Zubritskaya T. P. Gaidei 《Reaction Kinetics and Catalysis Letters》1995,55(2):425-432
In the Russian Scientific Center Applied Chemistry catalysts have been developed for the gas-phase fluorination of organics, including chlorine-containing substances, hydrogenation and reductive amination of organic substances, decomposition of liquid substances to gases, complete oxidation and reduction, suitable for environment at protection. 相似文献
215.
F. G. Vagizov 《Hyperfine Interactions》1995,95(1):85-95
We present the results of an experimental investigation of a RF splitting of57Fe hyperfine lines in the regime of NMR and Mössbauer double resonance. The experiments have been performed as a function of RF field intensity and static magnetic field magnitude. The intensity of the RF components and the separation between them are extremely sensitive to the frequency and amplitude of the RF magnetic field. The RF splitting of hyperfine lines is inversely proportional to the strength of the static magnetic field. 相似文献
216.
217.
Summary This paper is concerned with the problem of developing numerical integration algorithms for differential equations that, when
viewed as equations in some Euclidean space, naturally evolve on some embedded submanifold. It is desired to construct algorithms
whose iterates also evolve on the same manifold. These algorithms can therefore be viewed as integrating ordinary differential
equations on manifolds. The basic method “decouples” the computation of flows on the submanifold from the numerical integration
process. It is shown that two classes of single-step and multistep algorithms can be posed and analyzed theoretically, using
the concept of “freezing” the coefficients of differential operators obtained from the defining vector field. Explicit third-order
algorithms are derived, with additional equations augmenting those of their classical counterparts, obtained from “obstructions”
defined by nonvanishing Lie brackets. 相似文献
218.
A. J. Maroulis P. D. Akrivos C. P. Hadjiantoniou-Maroulis 《Journal of heterocyclic chemistry》1993,30(4):913-916
Oxidation of the title compounds yields, besides the reported isoimides 3 and/or the amides 4 , also the imides 5 . The observed product dichotomy is considered as the result of an intramolecular nucleophilic attack on the aroyl group, of the pressumed zwitterionic intermediate 2 , by O or N present in the ambident N-aroylimine site of 2 . The results of AM1 calculations agree with the product studies and both permit the formulation of a set of rules correlating structure and selectivity. 相似文献
219.
220.
J.V.P. de OliveiraA.V. Cardona M.T. VilhenaR.C. Barros 《Journal of Quantitative Spectroscopy & Radiative Transfer》2002,73(1):55-62
We describe a semi-analytical numerical method for coherent isotropic scattering time-dependent radiative transfer problems in slab geometry. This numerical method is based on a combination of two classes of numerical methods: the spectral methods and the Laplace transform (LTSN) methods applied to the radiative transfer equation in the discrete ordinates (SN) formulation. The basic idea is to use the essence of the spectral methods and expand the intensity of radiation in a truncated series of Laguerre polynomials in the time variable and then solve recursively the resulting set of “time-independent” SN problems by using the LTSN method. We show some numerical experiments for a typical model problem. 相似文献