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141.
We study the ground state properties of theS=1/2 Heisenberg antiferromagnet (HAF) on the triangular lattice with nearest-neighbour (J) and next-nearest neighbour (J) couplings. Classically, this system is known to be ordered in a 120° Néel type state for values-<1/8 of the ratio of these couplings and in a collinear state for 1/8<<1. The order parameter and the helicity /gC of the 120° structure are obtained by numerical diagonalisation of finite periodic systems of up toN=30 sites and by applying the spin-wave (SW) approximation to the same finite systems. We find a surprisingly good agreement between the exact and the SW results in the entire region-<<1/8. It appears that the SW theory is still valid for the simple triangular HAF (=0) although the sublattice magnetisation is substantially reduced from its classical value by quantum fluctuations. Our numerical results for the order parameterM of the collinear order support the previous conjecture of a first order transition between the 120° and the collinear order at 1/8. 相似文献
142.
Giuseppe Savaré 《Numerische Mathematik》1993,65(1):319-335
Summary We study the approximation of linear parabolic Cauchy problems by means of Galerkin methods in space andA -stable multistep schemes of arbitrary order in time. The error is evaluated in the norm ofL
t
2
(H
x
1
) L
t
(L
x
2
). 相似文献
143.
M. A. Natsheh 《Periodica Mathematica Hungarica》1993,26(1):7-14
Leth be a cyclic action of periodn onM, whereM is eitherS
1×K, K is the Klein bottle or on
, the twisted Klein bottle bundle overS
1, such that there is a fiberingq:MS
1 with fiber a Klein bottleK or a torusT with respect to which the action is fiber preserving. We classify all such actions and show that they might be distinguished by their fixed points or by their orbit spaces. 相似文献
144.
ABSTRACTA method for combining statistical-based QSAR predictions of two or more binary classification models is presented. It was assumed that all models were independent. This facilitated the combination of positive and negative predictions using a quantitative weight of evidence (qWoE) procedure based on Bayesian statistics and the additivity of the logarithms of the likelihood ratios. Previous studies combined more than one prediction but used arbitrary strengths for positive and negative predictions. In our approach, the combined models were validated by determining the sensitivity and specificity values, which are performance metrics that are a point of departure for obtaining values that measure the weight of evidence of positive and negative predictions. The developed method was experimentally applied in the prediction of Ames mutagenicity. The method achieved a similar accuracy to that of the experimental Ames test for this endpoint when the overall prediction was determined using a combination of the individual predictions of more than one model. Calculating the qWoE value would reduce the requirement for expert knowledge and decrease the subjectivity of the prediction. This method could be applied to other endpoints such as developmental toxicity and skin sensitisation with binary classification models. 相似文献
145.
Michiko Iwamura Yuka Gotoh Tomoyuki Hashimoto Reiko Sakurai 《Tetrahedron letters》2005,46(37):6275-6277
Michael addition reactions of acetoacetates and malonates with acrylates in a 5 M KOH aqueous solution without using any other catalysts are described. When they are either tert-butyl or benzyl esters, the reaction proceeded very rapidly to afford moderate to high yields of the corresponding bis-Michael adducts that are unexpectedly stable under these conditions. 相似文献
146.
147.
应用INDO/S半经验量子化学方法,对簇合物离子Mo3S和Mo3S4Mn+(M=Fe、Ni,n=4;M=Cu,n=5)分别进行分子轨道计算。根据计算得到的簇离子中的原子表观电荷和成键指标,说明Fe、Ni、Cu+与Mo3S成键作用的相对强度依次是Fe-Mo>Ni-Mo>Cu+-Mo。比较了用含组态作用的INDO/S方法计算得到的电子跃迁能与实验得到的电子吸收光谱值,并讨论了吸收峰归属情况。对于M为Fe、Ni的簇离子Mo3S4M4+,最低能量的电子跃迁吸收峰起源于异金属间电荷转移跃迁(MM’CT);而Mo3S4Cu(5+)簇离子观察到的吸收峰主要是Mo3S芯的局域内电荷转移跃迁。根据理论计算结果,由Cu+离子到Mo3S的电荷转移跃迁谱线,大约在46000cm-1以上才能观察到吸收峰。从Mo3S4Fe4+次低能量吸收峰的实验值16600cm-1和理论值16500cm-1与Mo3S的最低能量吸收峰的实验值16600cm-1和理论值16900cm-1比较,表明无论从理论上或实验上都能证实簇离子Mo3S4Fe4+在能量为16600cm-1处的吸收峰是起因于Mo3S芯的局域内电荷转移跃迁。 相似文献
148.
Interactions between divalent alkali earth metal (DAEM) ions M (M?Be, Mg, Ca, Sr, Ba) and the second stable glycine conformer in the gas phase, which can transfer into the ground‐state glycine‐M2+ (except the glycine–Be2+) among each corresponding isomers when these divalent metal ions are bound, are studied at the hybrid three‐parameter B3LYP level with three different basis sets. Proton transfers from the hydroxyl to the amino nitrogen of the glycine without energy barriers have been first observed in the gas phase in these glycine–M2+ systems. The interaction between the glycine and these DAEM ions except beryllium and magnesium ion only create an amino hydrogen pointing to the original hydroxyl due to their weaker interaction relative to those divalent transition metal (DTM) ion‐bound glycine derivatives, being obviously different from that between the glycine and DTM ions, in which two amino hydrogens point to the original hydroxyl oxygen when these metal‐chelated glycine derivatives are produced. The interaction energy between the glycine and divalent magnesium would be the boundary of one or two amino hydrogens pointing to the hydrogyl oxygen, i.e., the ?170.3 kcal/mol of binding energy is a critical point. Similar intramolecular proton transfer has also been predicted for those DTM ion‐chelated glycine systems; however, that in the gas state has not been observed in the monovalent metal ion‐coordinated glycine systems. The binding energy between some monovalent TM ion and the glycine is similar to that of the glycine–Ba2+, which has the lowest binding strength among these DAEM–ion chelated glycine complexes. The difference among them only lies in the larger electrostatic and polarized effects in the latter, which favor the stability of the zwitterionic glycine form in the gas phase. According to these observations, we predict that the zwitterionic glycine would exist in the field of two positive charges in the gas phase. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 205–214, 2003 相似文献
149.
V. G. Berezkin A. A. Korolev I. V. Malyukova R. G. Mardanov 《Russian Chemical Bulletin》1997,46(12):2064-2073
The effects of the carrier gas nature and pressure on the relative retention values of organic compounds were studied using
a series of capillary columns differing in the film thickness of the polar stationary phase (PEG-20M). Relative retention
depends linearly on the carrier gas pressure. This dependence becomes more pronounced in the following order of carrier gases:
helium < nitrogen < carbon dioxide. The limiting relative retention at a carrier gas pressure approaching zero rather than
relative retention values measured experimentally (relative retention time, Kovats retention index,etc.) is an invariant characteristic of a compound subjected to chromatography. For the carrier gases studied, the limiting retention
values almost does not depend on the nature of the carrier gas used. The limiting indicating the complex absorption-adsorption
nature of these parameters. Dissolution of a carrier gas in the stationary liquid phase has an effect on the relative retention.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2177–2186, December, 1997. 相似文献
150.
Andrzej Marciniak 《Acta Appl Math》1984,2(2):185-207
A theory of discrete mechanics is developed based on the results of D. Greenspan. Discrete dynamical equations in an inertial frame, in a coordinate system related to some material point, and in a rotating frame are given and the consistency, stability, and convergence of the methods are studied and some numerical examples presented. 相似文献