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原子坐标
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  atomic coordinates
    Based on the atomic coordinates determinated by X -ray diffraction and the principal values of ~13C-NMR chemical shifts, we introduced an approach to calculate the chemical shifts of orientated PET. The direction of drawing axis of PET was parallel to the direction of magnetic field. The calculated results fit the experimental data very well.
    本文从已知的聚对苯二甲酸乙二醇酯(PET)的X-射线原子坐标和化学位移张量主值出发,计算了拉伸的PET样品,相对于外磁场不同放置方位下的~(13)C-NMR谱峰的化学位移值,很好地解释了实验结果,并得到了拉伸条件下,高聚物中分于取向的信息。
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    By using the C 60 molecular I n symmetry and vector operation approach,and imtroducing an adjustable parameter,the atomic coordinates in moleculae with C 60 construction which is an icosahedron cutted out twelve vertices were calculated in this paper.
    运用 C60 分子的 In 对称性及矢量运算方法 ,引入调节参数 λ计算了正二十面体被截取顶角后的具有 C60 分子结构的原子坐标 .
短句来源
    Based on these data,the atomic coordinates,bond central coordinates and face central coordinates of C 60 moleculae in C 60 crystal were also calculated,where the C 60 molecular two fold axes are along the crystal axes.
    并计算了在 C60 面心立方晶体中 ,C60 的二次轴与晶轴取向一致时的各碳原子坐标、键中心坐标和面心坐标 .
短句来源
    Except that the six cases from Cc to C2/c have been confirmed in the literature, the atomic coordinates of the structures in higher symmetry are listed.
    9例从Cc到C2 /c ,除Cc修正到C2 /c的 6例已见诸文献外 ,列出其余 6例在较高对称空间群下的原子坐标
短句来源
    By using the C60 molecular Ih symmetry and vector operation approaches and introducting an adjustable parameter λ,we calculated the atomic coordinates in molecule with C60 construction,which is an icosahedron cutted out twelve vertices.
    运用C60分子的Ih对称性及矢量运算方法,引入调节参数λ计算了正二十面体被截取顶角后的具有C60分子结构的原子坐标.
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  “原子坐标”译为未确定词的双语例句
    E-map and the remaining 26 non-hydrogen atoms were determined by weighted Fourier synthesis.
    首先在E图上确定了溴原子位置,由加权傅里叶综合定出了其余26个非氢原子坐标
短句来源
    In this work,we introduce a method that determind the coordinates of an atom in rare earth compounds Sm 2Fe 17 C x ,and calculated some atoms coordinates. In the other hand we calculate the coefficient of crystal field of compounds Sm 2Fe 17 and Sm 2Fe 17 C x using point charge model repectively.
    介绍了一种确定稀土化合物Sm2Fe17Cx晶格中原子坐标的方法,给出了部分原子坐标,并用点电荷模型分别计算了Sm2Fe17和Sm2Fe17Cx化合物晶场系数.
短句来源
    We point out that the deuterium atom will occupy the prior position of (0.17,0.32,0.45) when the alloy absorbs deuterium.
    LaNi4 2 5 Al0 .75在吸氘过程中 ,氘原子优先占据的原子坐标为 (0 17,0 3 2 ,0 45 )。
短句来源
    Atoms coordinate parameters, ratio factor, isotropic and anisotropic temperature factors were refined by full-matrix least square method.
    用全矩阵最小二乘法对原子坐标参数、比例因子、平均温度因子、各向同性和各向异性温度因子作了修正,R=0.078。
短句来源
    Full matix least square refinement was made with the non-hydrogen atoms anisotropically and hydrogen atoms isotropically, to a final discrepency factor of R = 0.0776.
    氢原子坐标按各向同性和非氢原子按各向异性温度因子经全矩阵最小二乘法修正后,最终偏离因子R=0.0776。
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  atomic coordinates
The atomic coordinates and interatomic distances are reported.
      
The atomic coordinates and interatomic distances in the structure are reported.
      
The atomic coordinates and thermal parameters are also determined.
      
The atomic coordinates and the thermal factors in the isotropic approximation were refined by the Rietveld method at 290 and 10 K.
      
The atomic coordinates in the unit cell of VOTP and the Madelung energies for the unit cells of VOTP and tetragonal potassium tungsten bronze are calculated.
      
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  atomic coordinate
There are now over 8000 atomic coordinate entries in the Brookhaven Protein Data Bank, of which over 900 relate to experimentally determined structures of nucleic acids and nucleic acid/protein complexes.
      
The angle between the valence bonds of the chalcogen atom is considered a generalized atomic coordinate.
      
The advantages of this approach are shown: generation of 3D structural models using experimental diffraction data and subsequent structure determination by atomic coordinate analysis.
      
A Green function technique is used to account for each atom as a partial charge at its atomic coordinate.
      
Alternatively, it can be any other atomic coordinate file in PDB format uploaded directly by the user.
      
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~~

(CH_2COOH)_2NCH_2COOAg属于单斜晶系,单位晶胞中包含有四个分子,晶胞周期为α=7.61_1,b=4.98_4,c=23.25,β=104°52′。空间羣为P2_1/c(C_2~5)。用柏特森及电子密度函数方法获得了原子坐标。键长C—C=1.51,N—C=1.48,C—0=1.28及Ag—O=2.23—2.73。指出了在分子之间具有较强的氢键O…O=2.54。

In this paper a procedure is given, which makes use of the anomalous scattering effect in two dimensional reflections to discriminate the two-fold possibilities of atomic positions resulting from the analysis of certain three dimensinal Patterson functions. The procedure has been applied to solve an unknown structure of moderate complexity and proved to be effective.

本文介绍一种方法,将二维的反常散射数据用于鉴别三维Patterson分析中所得原子坐标的双解。这个方法曾用于解决一个中等复杂的未知的晶体结构,证明它简便易行,效果良好。

Pentaacetylsarmentosin is a derivative of Sarmentosin which is one of effective component of plant Sedum sarmentosum Bunge. The molecular formula is C21H27O12N. Pentaacetylsarmentosin crystals belongs to ?the orthogonal system, space group D_2~4-P212121. The cell dimensions are a = 19.756(3)A, 6 = 17.013(3)A, c = 7.482(1)A; four molecules are contained in a cell (z = 4). Intensity data were collected on a PW-1100 four circle diffractometer.

五乙酰垂盆草甙元系植物垂盆草的有效成份之一——垂盆草甙元的衍生物。化学式C_(21)H_(27)O_(12)N,属正交晶系,空间群为D_2~4P2_12_12_1。晶胞参数α=19.756(3)A,b=17.013(3)A,c=7.482(1)A,晶胞内分子数z=4。以PW-1100四圆衍射仪收集衍射强度数据。 在用直接法(MULTAN-78)测定晶体结构时曾遭遇失败。以优化选择方法改善了起始套衍射点的指标分布,因此获得正确结构解。 用准对角矩阵最小二乘法修正了结构参数,R=0.051(S≤0.48),R=0.063(对全部可观察点)。由差值傅里叶综合获得了除甲基以外的全部氢原子坐标

 
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