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61.
在已经拟合好的He-Na2体系势能面上,根据原子-双原子分子的非反应性碰撞动力学的相关基本理论,在空间固定坐标系下,采用严格的密耦方法求解了He原子和Na2分子的转动非弹性碰撞动力学方程.并对He-Na2体系的微分散射截面、积分截面作了详细的分析,结果与实验符合得比较好.结果表明:(1)弹性散射(Δj=0)截面远大于非弹性截面;(2)较小Δj的跃迁主要产生前向散射,随着Δj的增加,后向散射的几率增加
关键词:
2体系')" href="#">He-Na2体系
密耦方法
微分散射截面
积分截面 相似文献
62.
《Acta Crystallographica. Section C, Structural Chemistry》2017,73(11):911-916
The known metal–C2O4 structures may be divided into two modifications, α and β. The α‐modification has an order–disorder struxture, revealing one‐dimensional disordering of the metal–oxalate chains, and the β‐modification is ordered. The crystal structures of orthorhombic γ‐MnC2O4 {poly[μ‐oxalato‐manganese(II)]; space group Pmna , a = 7.1333 (1), b = 5.8787 (1), c = 9.0186 (2) Å, V = 378.19 (1) Å3, Z = 4 and Dx = 2.511 Mg m−3} and γ‐CdC2O4 {poly[μ‐oxalato‐cadmium(II)]; space group Pmna , a = 7.3218 (1), b = 6.0231 (1), c = 9.2546 (2) Å, V = 408.13 (1) Å3, Z = 4 and Dx = 3.262 Mg m−3} have been obtained from powder diffraction patterns. The structures are isostructural. Each metal atom in each structure is coordinated by seven O atoms which belong to five oxalate ions. The crystal packing, which contains noticeable cavities in the [101] and [001] directions, is not close packed and essentially differs from the known disordered α‐ and ordered β‐modifications of transition metal oxalates. This modification seems to be metastable. It was found that a spontaneous γ→β phase transition takes place for γ‐CdC2O4. 相似文献
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64.
AuTa14S2 – Centred (Au,Ta)13 Icosahedra Organized According to the Motif of a Cubic Close Packing The tantalum-rich phases of composition AuxTa15?xS2 (0.4 < x < 1.1) were prepared by arc-melting of appropriate compressed mixtures (Au, Ta, Ta1.35S2) and subsequent annealing of the samples in sealed molydenum crucibles. Brittle crystals with silver lustre were grown in tantalum ampoules at 1 700 K within two days using iodine as a chemical transport agent. In contrast to Vegard's rule the lattice parameters of the rhombohedral phases which are isostructural with Pd15P2, shrink with increasing gold content. The structures were determined from Rietveld fits of powder X-ray diffraction spectra and confirmed by a crystal structure analysis of a merohedral twinned crystal of Au0.7Ta14.3S2: a = 747.7(2) pm, α = 59.84(2)°, R3 , Z = 1, 760 reflections (F2 > 2σ(F2)), 30 variables, R(F) = 0.048. The parts of the volumina of the domains with distinct orientations are 0.346(4) and 0.654. Topologically the structure corresponds to a cubic close packed arrangement of Ta12-icosahedra with all non-tetrahedral interstices being filled. Gold accumulates preferentially in the centres of the icosahedra. The remaining metal atoms – two per formula and site – populate the ?octahedral sites”? which are encased in stretched polyhedra limited by 32 triangulated faces. The ?tetrahedral sites”? are occupied by the sulfur atoms which themselves have a ninefold, triangulated tetrakaidecahedral coordination. The complete occupation of interstices together with the specific orientation of the gold stabilized icosahedral (Au,Ta)13-clusters ensure a tetrahedral close packing of all atoms. The distortions of the packing are quantitatively analysed in terms of dihedral angles and deviations of the tetrahedral edge lengths from the mean and are compared with those of other tcp structures. 相似文献
65.
Bidhan C. Saha 《International journal of quantum chemistry》2003,92(1):29-34
The low‐energy single electron capture cross‐sections by C6+ from H atoms have been evaluated employing the semiclassical, impact parameter, close‐coupling method based on a molecular expansion augmented with the plane‐wave translation factor. Using the method of Bates and Carson, the exact Born–Oppenheimer eigenfunctions and eigenvalues are calculated. Eight‐state coupled equations are solved to obtain transition probabilities and thereby evaluate capture cross‐sections. Our calculated capture cross‐sections agree well with other theoretical and experimental results. At these energies it is found that the capture into the n = 4 manifold of the C5+ remains the main contributor to the charge exchange process. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献
66.
Matteo Dalla Riva 《偏微分方程通讯》2016,41(5):812-837
We investigate the behavior of the solution of a mixed problem in a domain with two moderately close holes. We introduce a positive parameter ε and we define a perforated domain Ωε obtained by making two small perforations in an open set. Both the size and the distance of the cavities tend to 0 as ε → 0. For ε small, we denote by uε the solution of a mixed problem for the Laplace equation in Ωε. We describe what happens to uε as ε → 0 in terms of real analytic maps and we compute an asymptotic expansion. 相似文献
67.
In this paper necessary and sufficient conditions are deduced for the close‐to‐convexity of some special combinations of Bessel functions of the first kind and their derivatives by using a result of Shah and Trimble about transcendental entire functions with univalent derivatives and some newly discovered Mittag–Leffler expansions for Bessel functions of the first kind. 相似文献
68.
Michael Politano 《Complexity》2008,13(4):18-29
The complex nature of close binary evolution is briefly reviewed. Population synthesis calculations of zero‐age cataclysmic variable stars (ZACVs) are presented using a common envelope (CE) efficiency parameter, αCE, that is a function of the core mass of the primary. Specifically, we investigate the possibility that αCE is different for CE evolution involving red giant branch (RGB) primaries than for asymptotic giant branch (AGB) primaries. We calculate a sequence of model orbital period distributions in present‐day ZACVs for 11 different combinations of efficiency parameters (αRGB, αAGB). We find that if CE evolution is much less efficient for RGB primaries than for AGB primaries (αRGB ~ 0.1 or less), the number of CVs that form below 2 h is significantly decreased compared with standard constant αCE models. © 2008 Wiley Periodicals, Inc. Complexity, 2008. 相似文献
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