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排序方式: 共有2269条查询结果,搜索用时 15 毫秒
31.
Yuqiang Ding Yaxian Zhu Lijuan Song Wei Liu Xiaozhen Liu Jichuan Huo Huaiguo Xue Rong Guo Qing Liao Zheming Ni Liya Zhou Jing Lu 《大学化学》1986,35(10):33-39
This "emerging engineering education (3E)" project "Upgrade and Practice of Chemistry-related Majors of Local and/or Specialized University Responding to the Industry Changes" was supported by the Ministry of Education. To aim at the issue of how to upgrade the chemistry-related majors of a local and/or specialized university responding to industry changes, an investigation on local regional economy and industry changes was carried out, the capability requirements of 3E for talents were analyzed, and the training objectives, graduation requirements as well as the new teaching models were also studied for the major to meet the future requirements. The practical experience for 3E construction of chemistry-related majors by selected universities was suggested. 相似文献
32.
The crystal structures of the intermediate solid solution HT (high temperature) Ni1+δSn with δ=0.28, 0.52 and 0.61 (refined Ni contents) have been analyzed in detail by X-ray diffraction on single crystals. The previously reported basic atomic arrangement, i.e., a NiAs/Ni2In structure type (P63/mmc, Ni(1) on 2a, 0 0 0, Ni(2) with an occupancy δ on 2d, and Sn on 2c, ), is confirmed. However, strong anisotropic atomic displacements occur for Sn within the a-b plane of the hexagonal unit cell, which require a Gram-Charlier expansion of the probability density function of Sn in order to obtain a good fit to the diffraction data. Direction, magnitude and the concentration dependence of the displacements can be interpreted in terms of the geometrical requirements of the different local atomic configurations in the planes z=±1/4, so that the displacements can be identified as static ones. 相似文献
33.
Gunnar Karlström 《Theoretical chemistry accounts》1982,60(6):535-541
A method to separate the total molecular polarizability, calculated in the uncoupled Hartree-Fock approximations, into local contributions is proposed. The method is tested for H2, H2O, H2CO and C6H6 and the results are discussed. It is found that the ratio of the polarizability contributions for two atoms in a molecule almost only depends on the type of atoms and is almost independant of molecule. 相似文献
34.
In this paper, we consider the weighted local polynomial calibration estimation and imputation estimation of a non-parametric function when the data are right censored and the censoring indicators are missing at random, and establish the asymptotic normality of these estimators. As their applications, we derive the weighted local linear calibration estimators and imputation estimations of the conditional distribution function, the conditional density function and the conditional quantile function, and investigate the asymptotic normality of these estimators. Finally, the simulation studies are conducted to illustrate the finite sample performance of the estimators. 相似文献
35.
Zhao Xuezhi 《数学学报(英文版)》1996,12(1):71-76
Letf:XX be a selfmap of a compact connected polyhedron, andA a nonempty closed subset ofX. In this paper, we shall deal with the question whether or not there is a mapg:XX homotopic tof such that the fixed point set Fixg ofg equalsA. We introduce a necessary condition for the existence of such a mapg. It is shown that this condition is easy to check, and hence some sufficient conditions are obtained.Partially supported by the Natural Science Foundation of Liaoning University. 相似文献
36.
A multi-element Saha–Boltzmann plot method is proposed for the determination of the temperature and the relative number density in laser-induced plasmas, assuming local thermodynamic equilibrium and stoichiometry conservation. The method has been applied to the characterization of a plasma generated with a Cu–Fe–Ni–Mn alloy, using a Nd:YAG laser in air at atmospheric pressure. Spectra of the local emissivity have been obtained by spatial deconvolution of the intensity spectra, obtained with spatial resolution. Saha–Boltzmann plots obtained from the emissivities of 58 spectral lines of Fe I, Fe II, Ni I, Ni II, Mn I and Mn II have been fitted to linear behavior with high correlation, which shows the validity of the equation proposed. Radial distributions of the temperature and number densities of neutral atoms and ions have been determined. The results obtained reinforce the initial considerations of local thermodynamic equilibrium and conservation of stoichiometry. The proposed equation can also be applied to only one ionization species (multi-element Boltzmann plot). Spatially-integrated measurements of the plasma emission have also been performed to show that, in this case, the application of the method to the line intensities provides the two different apparent temperatures for neutral atoms and ions. 相似文献
37.
38.
Even systems in which strong electron correlation effects are present, such as the large near-degeneracy correlation in a
dissociating electron pair bond exemplified by stretched H2, are represented in the Kohn–Sham (KS) model of non-interacting electrons by a determinantal wavefunction built from the
KS molecular orbitals. As a contribution to the discussion on the status and meaning of the KS orbitals we investigate, for
the prototype system of H2 at large bond distance, and also for a one-dimensional molecular model, how the electron correlation effects show up in the
shape of the KS σ
g
orbital. KS orbitals φHL and φFCI obtained from the correlated Heitler-London and full configuration interaction wavefunctions are compared to the orbital
φLCAO, the traditional linear combination of atomic orbitals (LCAO) form of the (approximate) Hartree-Fock orbital. Electron correlation
manifests itself in an essentially non-LCAO structure of the KS orbitals φHL and φFCI around the bond midpoint, which shows up particularly clearly in the Laplacian of the KS orbital. There are corresponding
features in the kinetic energy density t
s
of the KS system (a well around the bond midpoint) and in the one-electron KS potential v
s
(a peak). The KS features are lacking in the Hartree-Fock orbital, in a minimal LCAO approximation as well as in the exact
one.
Received: 11 December 1996 / Accepted: 10 January 1997 相似文献
39.
Qing Z Wen-Chen Z Xiao-Xuan W Yang M 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2005,62(4-5):769-772
From the high-order perturbation formulas of EPR parameters (zero-field splitting D, g factors gparallel, gperpendicular and hyperfine structure constants Aparallel, Aperpendicular) based on the two spin-orbit coupling parameter model for 3d3 ions in trigonal symmetry, the EPR parameters of Cr3+ and V2+ ions in HfS2 crystals are calculated. From the calculations, it is found that the local trigonal distortion angle theta of impurity center in HfS2:Cr3+ is smaller than that in HfS2:V2+. The dominant cause of the small zero-field splitting |D| and g-anisotropy |Deltag|=|gparallel-gperpendicular| in HfS2:Cr3+ (compound to HfS2:V2+) is due to the small local trigonal distortion angle theta rather than to the small impurity-ligand distance R in HfS2:Cr3+. 相似文献
40.
Hermann Stoll Gerhard Wagenblast Heinzwerner Preuβ 《Theoretical chemistry accounts》1980,57(2):169-178
Two procedures are discussed for the direct variational optimization of localized molecular orbitals which are expanded in local subsets of the molecular basis set. It is shown that a Newton-Raphson approach is more efficient than an iterative diagonalization scheme. The effect of the basis-set truncation on the quality ofab-initio SCF results is investigated for Be, Li2, HF, H2O, NH3, CH4 and C2H6. 相似文献