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91.
Ansgar Schäfer Christian Huber Jürgen Gauss Reinhart Ahlrichs 《Theoretical chemistry accounts》1993,87(1-2):29-40
Summary Experimentally known copper selenium clusters show extraordinary geometrical features, especially short Cu-Cu distances. We report the first theoretical investigation of Cu2Se and Cu4Se2. Various quantum chemical methods (SCF, MP2, CPF, CCSD, CCSD(T), LDF) are applied to determine the importance of dynamic electron correlation. We find that inclusion of correlation does not essentially change the electronic structure of the clusters but has a strong influence on geometries. To reduce the computational effort we apply effective core potentials (ECPs) in combination with small, but carefully optimized basis sets. The applicability of simple modellings of correlation energies for approximate inclusion of correlation effects in SCF geometry optimizations is tested. 相似文献
92.
T. Hondoh H. Anzai A. Goto S. Mae A. Higashi C. C. Langway Jr. 《Journal of inclusion phenomena and macrocyclic chemistry》1990,8(1-2):17-24
We have carried out X-ray diffraction studies on single crystals of natural air-hydrate in deep ice cores recovered at Dye-3 Greenland. Integrated intensities for 470 diffracting planes were measured by an automated four-circle diffractometer. The space group determined is cubicFd3m and the lattice constant is 17.21(3) Å. These results indicate that the crystallographic structure is the Stackelberg's structure II, in contrast to the previously anticipated structure. This finding agrees with the recent results on the synthetic air-hydrate by Davidsonet al. It was also found by difference Fourier synthesis for guest molecules that electron density in a 16-hedral cage has multiple maxima displaced from the center of the cage while that in the 12-hedron was approximately spherical.Dedicated to Dr D. W. Davidson in honor of his great contributions to the sciences of inclusion phenomena. 相似文献
93.
以“探究水的组成”教学为例,通过课标、教材及学习者分析,从认识角度、探究水平、认识水平等3个维度整体规划“身边的化学物质”主题单元目标学习进阶,明确“探究水的组成”课时目标,通过温故建模、据模探究、探究推理等3个阶段的教学实施,建立具体物质的研究思路模型,运用模型研究陌生物质(氢气),初步形成定量研究物质组成的能力。 相似文献
94.
Krzysztof Ciesielski 《Periodica Mathematica Hungarica》1995,31(1):11-20
In the paper we prove that the complex analytic functions are (ordinarily) density continuous. This stays in contrast with the fact that even such a simple function asG:22,G(x,y)=(x,y
3
), is not density continuous [1]. We will also characterize those analytic functions which are strongly density continuous at the given pointa . From this we conclude that a complex analytic functionf is strongly density continuous if and only iff(z)=a+bz, wherea, b andb is either real or imaginary. 相似文献
95.
We obtain the complete set of states of theq-oscillator in both configuration space and momentum space as well as the transformation between these spaces. The states as well as the matrix elements lie in the SU
q
(2) algebra. To obtain transition probabilities, one must take the Woronowicz square. 相似文献
96.
The main objective of this paper is to solve the functional equation
相似文献
97.
IfA is a -algebra on setX, thenl
0
(X,A) is a barrelled space of class 0. IfA is an algebra, there are conditions which imply thatl
0
(X,A) is suprabarelled. Here, wheneverA is an algebra, we give conditions forl
0
(X,A) to be not barrelled which are related with the existence of non-trivial convergent sequences.Supported in part by DGICYT, project PB91-0407 and by the Institució Valenciana d'Estudis i Investigació, project 023. 相似文献
98.
Maria Rosaria Enea 《Geometriae Dedicata》1994,51(3):257-286
In this paper we develop a structure theory of algebraic right distributive quasigroups which correspond to closed and connected conjugacy classes
generating algebraic Fischer groups (in the sense of [6]) such that the mappingx x
–1
ax, fora
, is an automorphism of
(as variety). We also give examples of algebraic Fischer groups where this does not happen. It becomes clear that the class of algebraic right distributive quasigroups has nice properties concerning subquasigroups, normal subquasigroups and direct product.We give a complete classification of one- and two-dimensional as well as of minimal algebraic right distributive quasigroups. 相似文献
99.
Hermann Thorisson 《Probability Theory and Related Fields》1994,99(4):477-483
Summary The result linking shift-coupling to time-average total variation convergence and to the invariant -field is extended to continuous time and an analogous result established linking -couplings to smooth total variation convergence and to a smooth tail -field. Shift- and -coupling inequalities are presented. 相似文献
100.
Summary AssumeE is a real topological vector space,F is a real Banach space,K is a discrete subgroup ofF andC is a symmetric, convex and compact subset ofF such thatK (6C) = {0}. If a functionh:E F is continuous at at least one point andh(x + y) – h(x) – h(y) K + C for allx, y E, then there exists a continuous linear functiona:E F such thath(x) – a(x) K + C for everyx E. 相似文献
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