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981.
982.
Tibor Jordn 《Journal of Graph Theory》2006,52(3):217-229
A graph G = (V, E) is called weakly four‐connected if G is 4‐edge‐connected and G ? x is 2‐edge‐connected for all x ∈ V. We give sufficient conditions for the existence of ‘splittable’ vertices of degree four in weakly four‐connected graphs. By using these results we prove that every minimally weakly four‐connected graph on at least four vertices contains at least three ‘splittable’ vertices of degree four, which gives rise to an inductive construction of weakly four‐connected graphs. Our results can also be applied in the problem of finding 2‐connected orientations of graphs. © 2006 Wiley Periodicals, Inc. J Graph Theory 52: 217–229, 2006 相似文献
983.
Angela Kunoth 《Advances in Computational Mathematics》1995,4(1):145-170
For saddle point problems stemming from appending essential boundary conditions in connection with Galerkin methods for elliptic boundary value problems, a class of multilevel preconditioners is developed. The estimates are based on the characterization of Sobolev spaces on the underlying domain and its boundary in terms of weighted sequence norms relative to corresponding multilevel expansions. The results indicate how the various ingredients of a typical multilevel framework affect the growth rate of the condition numbers. In particular, it is shown how to realize even condition numbers that are uniformly bounded independently of the discretization.These investigations are motivated by the idea of employing nested refinable shift-invariant spaces as trial spaces covering various types of wavelets that are of advantage for the solution of boundary value problems from other points of view. Instead of incorporating the boundary conditions into the approximation spaces in the Galerkin formulation, they are appended by means of Lagrange multipliers leading to a saddle point problem.The work of the author is partially supported by the Deutsche Forschungsgemeinschaft under grant numbers Ku1028/1-1 and Pr336/4-1. 相似文献
984.
利用重夸克等数理论,对重味强子Qq、QQq和Qqq以及四夸克态QQqq的质量谱进行了系统定性的研究,并与势模型对QQqq的计算结果进行了比较. 相似文献
985.
A method is described which allows the determination of subnanogram concentrations of mono- and dinitrated polyaromatic hydrocarbons with two to four ring systems in aerosol samples. High performance liquid chromatography is used to separate the nitro compounds from other classes of substances. Carbozoles elute in the same fraction. Both electron capture detection and negative ion chemical ionization mass spectrometry combined with capillary gas chromatography are used for quantification. Use of these two methods leads to a considerable improvement of selectivity and sensitivity for nitrated compounds. In contrast to the situation with a nitrogen-sensitive detector, carbazoles do not interfere and detection limits in the order of 10–200 pg/m3 are possible. The applicability of the method is critically discussed. Determination of nitrated polyaromatic hydrocarbons in aerosol samples from an aluminum smelter serves as an example. 相似文献
986.
Given the importance of the Coupled-cluster (CC) method as an efficient and accurate way to take electron correlation into account, we extend the parallelization technique in the second part of this series also to the 4-Spinor CCSD algorithm implemented in the Dirac-Fock packages DIRAC and MOLFDIR. The present implementation is based on the availability of the transformed molecular two-electron integrals on an external storage medium. The linearity of the CC equations in these two-electron integrals is used in a parallelization strategy that is based on distribution of the two largest integral classes that carry three or four virtual spinor indices. The corresponding partial contributions to the T(1) and T(2) amplitudes are calculated on each node and added using Message Passing Interface (MPI) library calls. Although we did not employ a master/slave principle, one specific node was assigned to also perform the remaining serial parts of the algorithm. In the critical sections considerable savings in storage requirements and computer time could be achieved, and this allows for computations on larger systems in the framework of four-component theory. 相似文献
987.
Pablo Sanz Dr. Otilia Mó Prof. Manuel Yáñez Prof. José Elguero Prof. 《Chemphyschem》2007,8(13):1950-1958
The characteristics of intramolecular hydrogen bonds (IMHB) have been systematically analyzed for a series of 32 different enols of derivatives of cyclobutane, cyclobutene, and cyclobutadiene bearing oxygen and nitrogen functionalities, at the B3LYP/6-311+G(3df,2p)//B3LYP/6-311+G(d,p) level of theory. In those cases where two tautomers (interconnected by a hydrogen shift through the IMHB) exist, tautomer a, in which the HB-donor group (YH) is attached to the four-membered ring, is less stable than tautomer b, in which is the HB-acceptor (X) is the one attached to the four-membered ring. As expected the OH group behaves as a better HB-donor than the NH(2) group and the C==NH group as a better HB-acceptor than the C==O group, although the first effect clearly dominates. Accordingly, the expected IMHB strength follows the [donor, acceptor] trend: [OH,C==NH]>[OH,C==O]>[NH(2),C==NH]>[NH(2),C==O]. Quite unexpectedly, in all those compounds in which the functionality exhibiting the IMHB is unsaturated, the IMHB is weaker than in their saturated counterparts, verifying that the primary effect on the strength of the IMHB is the structure of the sigma-skeleton of the system. In the conjugated systems investigated here, the severe constraints imposed by the four-membered ring force the HB donor and acceptor to be far apart and the IMHB is rather weak. These geometrical constraints are less severe for the saturated analogues and the IMHB becomes stronger, confirming that the characteristics of the sigma-skeleton, and not the resonance-assisted hydrogen bond (RAHB) phenomenon, are the primary contributors to the strength of the IMHB in conjugated compounds. 相似文献
988.
Reaction of [(Me3Si)2CH]2Al? CH2? Al [CH(SiMe3)2]2 with Neopentyllithium: Formation of {[(Me3Si)2CH]2Al? CH2? Al [CH(SiMe3)2]2CH2CMe3} ? [Li(TMEDA)2]⊕ The recently synthesized methylene bridged dialuminium compound [(Me3Si)2CH]2Al? CH2? Al [CH(SiMe3)2]2 reacts with neopentyl lithium in the presence of TMEDA to give the stable {[(Me3Si)2CH]2Al? CH2? Al [CH(SiMe3)2]2CH2 · CMe3}? [Li(TMEDA)2]⊕ decomposing at 115°C. The aluminium atoms therein are not additionally bridged, but the new substituent is occupying a terminal position as detected by crystal structure determination. A compound is formed containing a saturated, fourfold coordinated neighbouring a formally unsaturated, threefold coordinated aluminium atom. Due to high sterical restrictions the Al? C bonds are lengthened up to 209.0(3) pm at the alanate site and the Al? C? Al angle in the methylene bridge is extraordinarily enlarged to 144.4(2)°. 相似文献
989.
It is demonstrated that for the group-subgroup hierarchy I
* C
5
*
, one may choose standard irreducible matrix representations and corresponding all-real sets of 3- symbols which obey a formalism just as elegant as the classical one for the 3-j symbols of the rotation double group. The 3- symbols are phase-fixed by the specification of basis functions (or, equivalently, subduction coefficients) generating them and based on functions first given by McLellan.Other icosahedral double-group hierarchies are also briefly discussed. 相似文献
990.
21世纪理论化学的挑战和机遇 总被引:14,自引:1,他引:14
本文是2002年7月在长春召开的第八届全国量子化学学术会议上的大会发言。内容如下:(1)20世纪的化学取得了辉煌的成就,应该获得社会的认同。(2)20世纪发明了七大技术,第一是合成化学技术。(3)21世纪的化学面临四大难题,期待我们去解决。(4)理论化学家应该深入交叉学科领域,拓展研究阵地。 相似文献