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101.
A. G. Schlijper 《Journal of statistical physics》1985,40(1-2):1-27
A new derivation is presented of some variational approximations for classical lattice systems that belong to the class of cluster-variation methods, among them the well-known Bethe-Peierls and Kramers-Wannier approximations. The limiting behavior of a hierarchical sequence of cluster-variation approximations, the so-calledC hierarchy, is discussed. It is shown that this hierarchy provides a monotonically decreasing sequence of upper boundsf
n on the free energy per lattice sitef and thatf
n f asn . Our results are based on extension theorems for states given on subsets of the lattice, which might be of some independent interest, and on an application of transfer matrix concepts to the variational characterization of translation-invariant equilibrium states. 相似文献
102.
Rate constants for the reaction of ethyl bromoacetate with three series of substituted naphthoate ions have been measured
in an acetone-water mixture (90% v/v). Using σ
p
values rate constants at 30o correlate well with the Hammett equation yielding ρ=−0.54, −0.19 and −0.25 for (4,1−), (6,1−) and (6,2−) series, respectively.
Comparison of these ρ values with those of the reaction of phenacyl bromide reveals the failure of the reactivity-selectivity
principle RSP in these reactions. Failure of RSP has been explained in terms of isoselective temperature. 相似文献
103.
Torrent-Sucarrat M Luis JM Solà M 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(20):6024-6031
The vibrational motions that disobey the minimum polarizability principle (MPP) in pi-conjugated molecules are distortions of the equilibrium geometry that produce a reduction in the polarizability due to the localization of pi electrons. For aromatic species, this electronic localization is responsible for the subsequent reduction in the aromaticity of the system. In the present work, we diagonalize the Hessian matrix of the polarizability with respect to the vibrational nontotally symmetric normal coordinates, to calculate the nontotally symmetric distortions that produce the maximum breakdown of the MPP in a series of twenty polycyclic aromatic hydrocarbons. It is shown that the nuclear displacements that break the MPP have larger components in those rings that possess the highest local aromaticity. Thus, these vibrational motions can be used as an indicator of local aromaticity. 相似文献
104.
On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation 总被引:1,自引:0,他引:1
Finite difference schemes, named Compact Finite Difference Schemes with Spectral-like Resolution, have been used for a less crude approximation of the analytical hardness definition as the second-order derivative of the energy with respect to the electron number. The improved computational schemes, at different levels of theory, have been used to calculate global hardness values of some probe bases, traditionally classified as hard and soft on the basis of their chemical behavior, and to investigate the quantitative applicability of the HSAB principle. Exchange acid-base reactions have been used to test the HSAB principle assuming the reaction energies as a measure of the stabilization of product adducts. 相似文献
105.
A. V. Usherov-Marshak O. P. Mchedlov-Petrossyan A. G. Sinyakin 《Journal of Thermal Analysis and Calorimetry》1995,45(5):985-991
Thermokinetic analysis of cements hydration under nonisothermal conditions was performed. The influence of the application moment, intensity and duration of heat effect on the velocity and completeness of the character of hydration was estimated. 相似文献
106.
David W. Schwenke Steven L. Mielke Donald G. Truhlar 《Theoretical chemistry accounts》1991,79(3-4):241-269
Summary We have developed efficient and accurate techniques for the calculation of quantum mechanical reaction probabilities of atom-diatom exchange reactions in the gas phase, and we have optimized a computer code employing these techniques and applied it sucessfully to several systems. In this paper we consider further strategies for improving the algorithm to allow even more demanding applications. In this context, improvement means that equivalent results can be obtained using fewer computational resources (computer time or storage) or that an equivalent expenditure of resources can yield higher accuracy. The new strategies discussed here lead to improvement in both of these areas. Two areas of special focus in the present paper are (i) the finite difference boundary value method used for calculating distorted wave Green's functions and regular solutions for scattering by the distortion potential and (ii) the choice of the distortion potential itself. Among other results included here is the first application of the outgoing wave or scattered wave variational principle to reactive scattering. 相似文献
107.
BENITO HERNÁNDEZ-BERMEJO 《Speculations in Science and Technology》1998,21(3):155-160
In a previous work [Hernández-Bermejo, B. (1996) Heisenberg's principle: A cosmological speculation, Speculations in Science and Technology, 19, 253], it was speculated that the lack of homogeneity of the large-scale structure of the universe may be due to quantum fluctuations of space in the early universe. This was argued for a Friedmann-type universe for which both the curvature and the cosmological constant were zero. Here it is shown that the same considerations are valid for arbitrary values of the curvature and . 相似文献
108.
We review here the results of our investigations concerning chaotic atomic scattering in the presence of a laser field. Particular emphasis is put on the existence of classical stable resonance structures, induced by the intense laser field, which are embedded in the field-free continuum. We show that phase space structures in the vicinity of a resonance island play an important role in the chaotic scattering behavior and form the basis for a mechanism to enhance the lifetimes of the collisional partners. Quantum calculations, based on a wave packet propagation method, show that quantum solutions are strongly influenced by the classical phase space structures. More specifically, a wave packet is found to spread differently in the regular and chaotic regions; in the latter case it spreads exponentially with time until saturation occurs, defining the saturation time. We also investigate the dependence of the spreading rates in both the regular and chaotic regimes. Calculations with an ensemble of classical trajectories are also presented to further illustrate the smoothing effects of varying. 相似文献
109.
110.
HACCP体系的原理 总被引:8,自引:0,他引:8
论述了美国从1997年12月18日零时起执行的并被国际认同的HACCP体系的原理,对我国水产品加工企业出口产品与编制产品的HACCP计划有重要指导作用。 相似文献