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原子坐标
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  atomic coordinates
    The structure parameters (atomic coordinates and anisotropic temperature parameters)was refined, by full-matrix least squares calculations to a final R=0.106 for 887 reflexion.
    对全部原子坐标参数和各向异性温度参数由887个衍射作全矩阵最小二乘修正、最终偏离因子R=0.106。
短句来源
    Average atomic coordinates and selected bond lengths and angles are given.
    给出了在空间群Fdd2时的非氢原子坐标和主要键长和键角值.
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
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  “原子坐标”译为未确定词的双语例句
    The structure has been refined by full-matrix least-squares procedure to R = 0.043 for 2258 [I≥ 3σ(I)] independent reflections.
    各原子坐标及热振动参数经全矩阵最小二乘方修正,对于2258个独立衍射点(I≥3σI)],偏离因子R=0.043。
短句来源
    The space group is P212121. The final R-factor is 0.045, after anisotropic as well as isotropic refinements of all the non-hydrogen atoms.
    用块对角矩阵最小二乘方对全部非氢原子坐标及其各向异性温度因子,对氢原子坐标及其各向同性温度因子进行修正,最后R因子为0.045。
短句来源
    The fractional coordinates of all hydrogenatoms are obtained by difference Fourier method and the final residual factor is R=0.058. The result shows that the title compound is β-epoxy containing iso-arteannuin B_2.
    由差值Fourier综合获得全部氢原子坐标,最后的偏离因子R=0.058。 结果表明题目化合物是具有β-环氧的异青蒿素B_2。
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
    For large U_2C_3 and U_2N_3 complex cells the difference of theoretical lattice constant and the experimental value is less than 3%, and the difference of coordination of atom is less than 5%.
    采用所构建的赝势可以对U2C3、U2N3等复杂大晶胞结构化合物进行全优化,晶格常数相差小于3%,原子坐标相差小于5%.
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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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The crystal structure of sodium tetraselenite has a monoclinic unit cell with a=5.90A, b=4.82A, c=10.19A, β = 91°20', which contains 2 {NaH3(SeO2)2}. The space group is Gs2-Pn.The equatorial Weissenberg photograph h0l indicates that the projection of the structure onto the plane (010) has a pseudo plane group p6m and a pseudo unit cell with a' = 5.94A, b'=5.90A, r' = 119°50'. The pseudo plane group helped to fix the selenium and sodium atoms in the projection (Figure 1) and the Patterson projectionP(v, w) gave...

The crystal structure of sodium tetraselenite has a monoclinic unit cell with a=5.90A, b=4.82A, c=10.19A, β = 91°20', which contains 2 {NaH3(SeO2)2}. The space group is Gs2-Pn.The equatorial Weissenberg photograph h0l indicates that the projection of the structure onto the plane (010) has a pseudo plane group p6m and a pseudo unit cell with a' = 5.94A, b'=5.90A, r' = 119°50'. The pseudo plane group helped to fix the selenium and sodium atoms in the projection (Figure 1) and the Patterson projectionP(v, w) gave the values of their y coordinates. Then, the selenium and sodium atomswere seen to be distributed according to the space group C2h5 - P21/m. The oxygenatoms were located by a modified Fourier method. The Fourier projections p(x,z) and p(y, 2) (Figure 2 and 3) confirm the structure (Table 2 and Figure 4) satisfactorily.The pyramidal molecule SeO(OH)2 and ion [SeO2(OH)]- in the crystal correspond to the symmetrical structure formulaerespectively, where Se-OH = 1.75-1.82A and Se = O = 1.66-1.69A (Figure 5). The molecules SeO(OH)2 and ions [SeO2(OH)]- are linked through the hydrogen bonds O-H…O = 2.46-2.83A to form infinite chains of composition H3(SeO3)2 (Figure 6) and these chains are held together laterally by the sodium ions between them. The sodium ions are coordinated octahedrally by oxygen atoms (Figure 7).

单斜晶体NaH_3(SeO_3)_2的晶胞参数为α=5.90(?),b=4.82(?),c=10.19(?),β=91°20′。晶胞中含有2{NaH_3(SeO_3)_2}。密度的计算值和观测值各为3.22_4和3.21±0.01克/厘米~3。根据系统消光,晶体结构中存在着滑移面n。最后根据全部原子的坐标值肯定晶体的空间群为C_3~2—Pn。 根据Weissenberg图hOl上各衍射点的分布情况,可为结构在(010)面上的投影引出一个a′=5.94(?),b′=5.90(?),γ′=119°50′的假六方单位,投影的假二维空间群为p6m。假六方单位的a′=1/2(c-α),b′=α如图1中所示。Patterson投影P(u,w)肯定了图1中Se和Na原子的x,z坐标,而P(v,w)给出了它们的y坐标。从这些坐标值看来,晶体中的Se和Na原子系按空间群C_(2h)~5-P2_1/n分布。依靠上述重原子的坐标值并按空间群C_2h~5计算了电子密度分布函数ρ(x,z)和ρ(y,z)。计算结果指出,晶胞中的O原子系按空间群C_3~2分布。最后按空间群C_3~2对上述电子密度分布函数逐步进行修改,使O原子有了明确的表...

单斜晶体NaH_3(SeO_3)_2的晶胞参数为α=5.90(?),b=4.82(?),c=10.19(?),β=91°20′。晶胞中含有2{NaH_3(SeO_3)_2}。密度的计算值和观测值各为3.22_4和3.21±0.01克/厘米~3。根据系统消光,晶体结构中存在着滑移面n。最后根据全部原子的坐标值肯定晶体的空间群为C_3~2—Pn。 根据Weissenberg图hOl上各衍射点的分布情况,可为结构在(010)面上的投影引出一个a′=5.94(?),b′=5.90(?),γ′=119°50′的假六方单位,投影的假二维空间群为p6m。假六方单位的a′=1/2(c-α),b′=α如图1中所示。Patterson投影P(u,w)肯定了图1中Se和Na原子的x,z坐标,而P(v,w)给出了它们的y坐标。从这些坐标值看来,晶体中的Se和Na原子系按空间群C_(2h)~5-P2_1/n分布。依靠上述重原子的坐标值并按空间群C_2h~5计算了电子密度分布函数ρ(x,z)和ρ(y,z)。计算结果指出,晶胞中的O原子系按空间群C_3~2分布。最后按空间群C_3~2对上述电子密度分布函数逐步进行修改,使O原子有了明确的表现,并取得了图2和图3中的结果。晶胞中各原子的坐标值按空间群C_3~2列于表2中。晶体结构示出于图4中。 晶体中三角锥形的分子SeO(OH)_2和离子[SeO_2(OH)]各相当于对称结构式 其中Se—OH=1.75—1.82(?),Se=O=1.66—1.69(?)(图5)。分子SeO(OH)_2和离子[SeO_2(

~~

二苯基次膦酸[(C_6H_5)_2P(O)OH]属于单斜晶系,单位晶胞中包含四个分子,晶胞参数为a=11.49,b=6.09,c=15.78;β=100°。空间羣为C_(2h)~5=P2_1/c。用Patterson及电子密度函数方法获得原子坐标。键长CC=1.40,P—O=1.49,P—C=1.81。分子之间尚具较强的氢键,O…H—O—2.74。

The crystal structure of the compound C_(13) H_(16) N_4OS has been determined fromthree dimensional intensities measured with an automatic Philips PW-1100 singlecrystal diffractometer.It has an orthorhombio unit cell with α=20. 018±0. 005,b=8. 894±0. 003,c=7. 658±0. 002,z=4. The space group is D_2~4. The structure issolved by minimum function method and direct phase determination with Multan.The positional and vibrational parameters with anisotropio temperature factors for thenon-hydrogen atoms are refined by...

The crystal structure of the compound C_(13) H_(16) N_4OS has been determined fromthree dimensional intensities measured with an automatic Philips PW-1100 singlecrystal diffractometer.It has an orthorhombio unit cell with α=20. 018±0. 005,b=8. 894±0. 003,c=7. 658±0. 002,z=4. The space group is D_2~4. The structure issolved by minimum function method and direct phase determination with Multan.The positional and vibrational parameters with anisotropio temperature factors for thenon-hydrogen atoms are refined by full-matrix least square calculations to a final R=0. 072 and R_W=0. 051. The result of structural analysis establishrs beyond doubt thatthe diethylamino group is a rather strong auxochrome group.

用 Philips PW-1100型单晶衍射仪收集了2-(2′-噻唑偶氮)-5-二乙胺基酚晶体的三维衍射数据.应用最小函数法和直接法测定了晶体结构.在衍射仪上测得晶胞常数 a=20. 018(±0. 005),b=8. 894(±0. 03) (?),c=7. 658(±0. 002) ,z=4. 空间群为P2_12_12_1. 原子的坐标参数、温度因子参数及非氢原子的各向异性温度因子参数一起进行了全矩阵最小二乘修正,最后 R 因子为0. 072,加权以后 R_W 为0. 051. 晶体结构分析结果表明:二乙胺基有效地参与了共轭体系,使二乙胺基的强助色性能得到了很好的解释.

 
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