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轻原子
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  light atoms
     The vibrational spectra of thymine were predicted by density functional theory (DFT). In the calculation B3LYP complex function, and diffuse function and polarization function were added to heavy atoms and light atoms.
     文章运用DFT(density functional theory,密度泛函理论)计算了Th(Thymine,胸腺嘧啶)的分子振动 光谱,计算时,作者采用了B3LYP混合泛函和6-31G基函数组,并对重原子和轻原子使用离散函数和极化 函数;
短句来源
     In solving the crystal structures containing heavy atoms by patterson method, if the heavy atoms have a pseudo-symmetry which is higher than that of the whole structure, this will result in multi-solution positions of light atoms (two, four or eight possible positions).
     应用Patterson法求解含有重原子的晶体结构时,时常由于重原子具有了高于整个结构的赝对称性而导致轻原子位置的多解(双解、四解乃至八解)。
短句来源
     MULTPLET CALCULATIONS FOR LIGHT ATOMS AND IONS
     轻原子和离子的多重态理论计算
短句来源
     The results are found that there is the turn over point of energy E_m/P; When lattice energy is larger than the value of the energy heavy atoms in coupled chain stay at their balance positions,while light atoms vibrate;
     结果发现,存在能量转变点Em/P,当能量大于此转变点时,耦合原子链中重原子静止在平衡位置,轻原子作热振动;
短句来源
     When lattice energy is smaller than the value of the energy,heavy atoms vibrate mainly,light atoms only vibrate with small amplitude.
     而能量值低于此转变点时,重原子作振动,轻原子只作小振幅的振动.
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  light atom
     THE DEVELOPMENT AND RECENT ADVANCES OF LIGHT ATOM IMAGING METHODS
     轻原子成像法的建立及其新进展
短句来源
     We applied the heavy atom method to obtain the light atom positions of multi-solution type in the case of heavy atoms possessing a pseudo-symmetry whiCh is higher than that of the who'e structure. We introduced a model of pseudo-structure, derived an expression of diffraction structure factor FM(H) for a pseudo-structure and gave an estimate of correction term |EP(H)|.
     如果重原子具有高于结构的赝对称性,使用重原子法应获得具有多解形式的轻原子位置,我们引入一个赝结构模型并导出了赝结构衍射结构因子F_M(H)的表达式,给出了校正项|E_P(H)|的估算值。 将多解型重原子法应用于一个未知结构,获得了完美的赝结构图象。
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  “轻原子”译为未确定词的双语例句
     In the study of low energetic sputtering of Pt(111) surfaces, it is found that the sputtering yield induced by light incident atoms is higher than that of heavy atoms, which does not agree with the linear cascade theory based on the binary collision model. A new physical mechanism for low energy sputtering, where the reflection of incident atom by target atom dominates the sputtering process of surface atoms, is suggested.
     在研究Pt(111)表面低能溅射时,我们发现了轻原子入射所产生的溅射产额要大于重原子入射的溅射产额这一与基于二体碰撞近似的线性级联溅射理论相反的现象,并由此提出了入射原子反冲的低能溅射机制。
短句来源
     Expressed in reciprocal space, this problem is equivalent tc that some of the component signs of the diffraction structure amplitudes are undetermined.
     而轻原子位置的多解,在衍射空间中则表现为一定数量的衍射结构振幅分量符号的不确定问题。
短句来源
     In order to solve the problem of multi-solution in Patterson analysis using direct method , a model of pseudo structure having the symmetry of the heavy atoms is introduced and the corresponding phase relationships of the multi-solution type are derived.
     为了使用直接法处理Patterson法的多解问题,引入了一个与重原子赝对称性相关的“赝结构”模型,并由此导出了多解型相角关系式。 文中指出多解型相角关系式与超结构型相角关系式、结构振幅分量关系式的关系,并以单斜晶系所属的七个非中心对称空间群为例,在轻原子具有双解时,给出了多解型相角关系式的简化形式。
短句来源
     The energies of the multplets of various configurations of the atoms and ions of the elements of the second period in the periodic table are calculated with a set of simple variational wave functions.
     本文的目的是探索一种参数比较少而计算结果又比较好的解析波函数来计算轻原子和离子的多重态能量,并与其他方法计算的结果和实验结果相比较。
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  light atoms
Characteristic features of the sorption of light atoms on the surface of a single-layer carbon tubelene
      
Depending on the phase of heavy atoms, light atoms are scattered around and can propagate, diffuse, and localize.
      
Due to correlations in the disordered phase of heavy atoms, there can be a gap in the spectrum of light atoms, leading to a Mottlike incompressible state.
      
It is shown that light atoms decrease >amp;lt;u2>amp;gt; due to the appearance of an additional line in the phonon spectrum at a frequency above the Debye frequency of the matrix.
      
Total cross sections for radiative muon capture into inner shells of light atoms are evaluated.
      
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  light atom
The specific mass shift (SMS) dominates the isotope shift for a light atom like Na.
      
In the case of α-BaBeF4 it was possible to identify the light atom Be on a difference Fourier map and to refine its positional parameters in the presence of a heavy atom (Ba).
      
This is the reason why definite Laue spots in the light atom crystals of hcp-4He could be observed only by forward X-ray diffraction.
      
The results are compared with the known experimental data and theoretical calculations; in particular, the possible influence of light atom (H or D) migration in collision complex on reaction mechanism is discussed.
      
Coordinate system for studying the dynamics of linear exchange reactions with transfer of a light atom
      
更多          


A mineral having the chemical formula of BaCe(CO3)2F newly found in China is called Hwanghoite and may be named from the structural point of view as barium-synchysite.

黄河矿是在我国发现的一种新的钡铈氟碳酸盐矿物,化学式为BaCe(CO_3)_2F。 根据单晶体X射线衍射资料,该晶体属赝三角晶系。晶胞参数α=5.1;c=19.6。空间群是C_3~4-R3。每个晶胞含有三个化学式量。利用空间群的对称性及衍射强度测定了重原子的位置,并在此基础上结合晶体化学知识推断了轻原子的位置。 本文讨论了由此得出的赝结构的可靠性,并就其特点与同类矿物的晶体结构作了比较。

For crystals composed entirely of light atoms with atomic numbers close to each other, the Sayre equation gives the sign relation of the structure amplitudes. It has been successfully applied to the determination of crystal structures of organic compounds. Nevertheless, for crystals containing "heavy atoms", the Sayre equation is no longer valid; instead, the so-called "heavy atom method" is generally used. In the present work the interrelation between the respective signs of structure amplitudes, the Sayre...

For crystals composed entirely of light atoms with atomic numbers close to each other, the Sayre equation gives the sign relation of the structure amplitudes. It has been successfully applied to the determination of crystal structures of organic compounds. Nevertheless, for crystals containing "heavy atoms", the Sayre equation is no longer valid; instead, the so-called "heavy atom method" is generally used. In the present work the interrelation between the respective signs of structure amplitudes, the Sayre equations, and heavy atoms has been considered, and the possibility of combining the heavy atom method and that of Sayre is pointed out. This leads to the suggestion of a sign-refinement procedure, with which the initial signs of heavy atoms can be refined to the correct signs of the structure amplitudes. This procedure has been verified with a hypothetical one-dimensional structure and proved to be efficient. Some problems concerning its application to the actual crystal-structure analysis are also discussed.

对于由序数相近的原子所构成的晶体,Sayre等式给出了衍射结构振幅之间的关系。在测定由碳、氮、氧等“轻”原子构成的中心对称晶体结构中,利用Sayrs等式曾获得不少结果。但是对于含“重原子’的晶体,Sayre等式即不再适用。此时通常都利用所谓“重原子法”来解结构。本文讨论了含重原子情况下,晶体的结构振幅符号、Sayre符号,以及重原子符号之间的关系,从而指出了将重原子法和Sayre法结合的可能性,并提出了一个结构振幅符号的循环修正方案,借此有可能从重原子符号或一套包含若干错误的结构振幅符号出发,不经过电子密度综合而最终获得正确的结构振幅符合。将此方法试用于一个假想的一维晶体结构,效果良好。本文还讨论了有关在实际的晶体结构测定中应用的若干问题。

In solving the crystal structures containing heavy atoms by patterson method, if the heavy atoms have a pseudo-symmetry which is higher than that of the whole structure, this will result in multi-solution positions of light atoms (two, four or eight possible positions). Expressed in reciprocal space, this problem is equivalent tc that some of the component signs of the diffraction structure amplitudes are undetermined. Seventy four space groups of low symmetry systems (trielinic, mono-clinic and orthorhombic...

In solving the crystal structures containing heavy atoms by patterson method, if the heavy atoms have a pseudo-symmetry which is higher than that of the whole structure, this will result in multi-solution positions of light atoms (two, four or eight possible positions). Expressed in reciprocal space, this problem is equivalent tc that some of the component signs of the diffraction structure amplitudes are undetermined. Seventy four space groups of low symmetry systems (trielinic, mono-clinic and orthorhombic systems) have been analysed. For an asymmetric unit involving only one heavy atom, with the possible positions of the heavy atom and the pseudo-symmetry given, the multi-solution types of light atoms and the distribution rule for components of diffraction struture amplitudes are obtained. In addition, a possible way for resolving these problems by direct method is proposed.

应用Patterson法求解含有重原子的晶体结构时,时常由于重原子具有了高于整个结构的赝对称性而导致轻原子位置的多解(双解、四解乃至八解)。而轻原子位置的多解,在衍射空间中则表现为一定数量的衍射结构振幅分量符号的不确定问题。本文分析了低级晶系(三斜、单斜与正交晶系)所属的74个空间群,对于一个结构不对称单位中含有一个重原子的情况,获得了导致轻原子多解的重原子可能位置、赝对称性、轻原子多解形式、衍射结构振幅分量的分布规律以及应用直接法解决这类问题的具体途径。

 
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