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131.
The evaluation of second derivatives of the electronic energy for nonvariational wave functions using an energy functional is discussed. It is shown that, in certain cases, the formation of the first-order relaxed density matrix leads to an efficient algorithm for the calculation of second-order response properties. Detailed formulas are given for second-order Møller–Plesset perturbation theory. © 1994 John Wiley & Sons, Inc. 相似文献
132.
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
133.
134.
135.
The applicability of differential electrolytic potentiometry as a detection system in flow injection analysis is investigated. A computer-controlled injector which delivers precise volumes of sample solutions in a reproducible manner was developed. Conditions such as current density employed, the concentrations of the solutions used and the flow rate were optimized. Chloride in water was determined by means of this system. The relation between chloride concentration and the measured signal was found to be Nernstian for solutions of concentrations above 6 μg ml−1 chloride. For solutions below this concentration, the relation is linear. 相似文献
136.
V. A. Nebol'sin B. M. Darinskii E. E. Popova A. A. Shchetinin 《Russian Physics Journal》1995,38(10):1023-1026
An estimate of the factors which influence the rate of growth of filamentary silicon crystals in a standard chloride system using a quartz reactor with hot walls is given. It is shown that a diffusion form of crystallization is observed under the conditions investigated.Voronezh State Technical University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 22–26, October, 1995. 相似文献
137.
V. I. Storozhev 《Journal of Mathematical Sciences》1995,77(6):3514-3518
On the basis of the method of successive approximations in formal series we construct systems of particular solutions of the
equations of planar and flexural harmonic vibrations of thin rectilinear anisotropic plates with a plane of symmetry of elastic
properties parallel to the faces. The solutions constructed are classified as special sk-functions of generalized complex
variables.
Translated fromTeoreticheskaya i Prikladnaya Mekhanika No. 24, 1993, pp. 54–61. 相似文献
138.
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
139.
To investigate local ordering and segregation phenomenon in a Ni91Pt9-alloy after sputtering and annealing a 3D optical atom probe (OAP) has been used. The specimen tips have been prepared from polycrystalline samples. To sputter the samples a separate preparation chamber with a scannable Ar-sputter-gun is connected to the OAP vessel. When necessary, the sample can be electrically heated to induce segregation and cure the altered layer. After a heat treatment of a Ni91 at. %Pt 9 at.% specimen at 1100 K the surface of a (111)-oriented specimen is enriched in platinum by a factor of two in relation to the bulk. The phenomenon of short-range ordering has been investigated on the surface and in the subsurface volume. A 3D reconstruction of this annealed NiPt specimen shows regions with high concentration of platinum that gives an indication at short-range ordering. Uniform sputtering of the tip without a heat treatment induces a decisive depletion of Pt on the surface and the following subatomic layers. The atom-probe results of specimens in thermal equilibrium are in close agreement to further surface sensitive results obtained from Ion Scattering Spectroscopy (ISS) and Auger Electron Spectroscopy (AES). 相似文献
140.
In electrodialysis using thin membranes and spacers, the compactness of the membrane cell-pairs leads to a small potential drop, and hence to energy saving. The spacer design itself has a great effect on the cost of the plants, since spacers act as turbulence promoters. A careful design, to increase the mass transfer coefficients, can reduce the membrane surface area required for a given application. Limiting current measurements, cell-pair resistance and pressure losses are presented for several thin spacers, for different flow-velocity values and feed water concentrations. It was possible to find an advantageous geometry of the separating mesh leading to substantial savings on investment and operation costs. 相似文献