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键长和
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  bond length
     The final crystallographic R factor is 0.175 and 0.179 respectively. The RMS deviations of bond length and angle of these mutants are 0.0011nm and 2.457, 0.0013nm and 2.675° respectively.
     修正结果,晶体学R因子分别为0.175,0.179,键长和键角的RMS偏差分别为0.0011nm和2.457°,0.0013nm和2.675°。
短句来源
     The results showed that the microscopic local structure of Cu(Ⅱ) in Cu(NO3)2 solution under different pH conditions was identical,and the coordination number(N),bond length(R) and thermal disorder parameter(σt2) were 4.3~4.4,1.95~1.96 and 0.005 6 2 for the Cu-O first neighbor shell,respectively.
     结果表明,不同pH(pH2和8)条件下,硝酸铜溶液中Cu2+离子的微观局域结构相同,Cu-O的配位数、键长和热无序度分别为4.3~4.4、1.95~1.96A:和0.0056A:2,这种结构与Cu2+离子的Jahn-Teller效应有关;
短句来源
     The correlation equation shows thatanticonvulsant activity is parabolically correlated with partition coefficient(log P)and molec-ular overlaping area(S_0)of the compounds and is linearly correlated with the product ofthe value of C-O bond length and C-N bond length of amido group(corresponding to thearea of amido group).
     相关方程表明抗惊活性与化合物的脂水分配系数(log P)及重叠的表面积(S_0)呈抛物线关系,与酰胺基团的 C—O 键长和 C—N 键长的乘积(代表酰胺基团的面积)呈线性关系。
短句来源
     La_2O_3 doesn't enter the network of glass, but to be the modifier of the network which changes the bond length of Si-0 and the bond angle of Si-O-Si slightly.
     少量La_2O_3的掺入对微晶玻璃的结构没有太大影响,La_2O_3并未进入玻璃网络成为网络形成体,而只是作为网络修饰体,使Si-O键长和Si-O-Si键角发生轻度的改变,从而降低玻璃液的粘度及熔制温度(1610℃);
短句来源
     For V-LYCMO system,its lattice parameters,Mn—O bond length and(Mn—O—Mn) bond angle are smaller than those of V-LCMO system,which may be related to the bigger lattice distortion.
     对于V-LYCMO系统,其晶格参数、Mn—O键长和Mn—O—Mn键角都比V-LCMO相应的值更小,这可能与离子半径小的Y3+部分替代La3+导致更大的晶格畸变有关。
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  “键长和”译为未确定词的双语例句
     Relevant data comparison of 1,2 and 3 showed that the difference of the bonddistances and bond angles due to different central metal atom is similar to the carbo-bridged analogues (CH_2)_3(C_5H_4)_2MCl_2.
     化合物1,2和3的有关结构数据比较表明,由于中心金属的不同而引起其键长和键角的差异与其碳桥类似物(CH_2)_3(C_5H_4)_2MCl_2的情况相似.
短句来源
     That Cl~(-)can combine with three H atoms in imidazolium ring and form stranger hydrogen bond. The distances of three hydrogen bonds and the combination energies are 0.2000 nm/-378.03 kJ/mol、 0.2339 nm/-34.69 kJ/mol和0.2301 nm/-346.01 kJ/mol respectively.
     还可与环上的三个H原子形成氢键,其氢键键长和结合能分别为0.2000 nm/-378.03 kJ/mol、0.2339 nm/-344.69 kJ/mol和0.2301 nm/-346.01 kJ/mol.
短句来源
     The relative stability order is as follows: d4g-2>d4g-1>d4g-5>d4g-3>d4g-6>d4g-4>d4g-8>d4g-7. The computational results are in good agreement with the available experimental ones.
     气相中各构象的相对稳定性为:d4g-2>d4g-1>d4g-5>d4g-3>d4g-6>d4g-4>d4g-8>d4g-7.计算得到的各构象键长和键角数据与实验值接近.
短句来源
     The INDO methods were used to perform theoretical studies for C70n( n=+2, +1, -1, - 2, - 3 and - 4). It was shown that the Jahn - Teller distortion has taken place for C70n except for C702+ triplet (D5h), which results in the lowering of symmetry to C2v and produces 30 kinds of bonds and 21 unique carbon atoms.
     用INDO系列方法对C_(70)~n(n=+2,+1,-1,-2,-3,-4)进行系统研究,表明除C_(70)~(2+)三态具有D_(5h)对称性外,其余均发生Jahh-Teller畸变,导致明显的对称性降低(C_(2v)),产生30种键长和21种不等同C原子.
短句来源
     The average Mn-O bond distance is relatively constant across the entire series,but individual Mn-O bond distances and the Mn-O-Mn bond angles show the presence of the cooperative Jahn-Teller effect at room temperature in yttrium doped LCMO.
     Mn-O键的平均键长在整个过程中相对保持不变,但单个Mn-O键长和Mn-O-Mn键角反映出室温下Yttrium掺杂LCMO合作Jahn-Teller效应的存在.
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  相似匹配句对
     STUDY ON THE REGULARITY OF BOND IENGTH AND BOND ELECTRONEGATIVITY
     长和电负性的规律性研究
短句来源
     THE BOND WAVE FUNCTION
     函数
短句来源
     The Repeated Computation of the Bond Length and Ground-State Energy for H_2~+
     H_2~+长和基态能量的再计算(英文)
短句来源
     the stretching vibration v(C-C) of C-C bond ;
     C-C的伸缩振动v(C-C);
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  bond length
Bond Length-Bond Valence Correlation: Resemblance or Equivalence of Two Approaches
      
The Cu-Cl bond length in [CuCl4]2- is 2.25 ± 0.2 ?, which is close to the same values for crystalline tetrachlorocuprates.
      
Empirical equations relating the interatomic distances to the enthalpy of reaction and to the Y-R bond length are set up.
      
The NpO2 group is linear, the O = Np = O bond angle is 180.0°, and the Np = O bond length is 1.797(2) ?.
      
The narrow absorption band εtaas(NpO2+) in the IR spectra in the region of 860 cm-1 suggests the absence of cation-cation interaction, and its position is consistent with a short Np-O bond length in neptunyl(V) groups.
      
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本文用LCAO法,并参照LCMO法的部分结果,研究肽键顺、反式结构和酮-烯醇式互变异构的问题。由计算得到的π电子能谱、键长和偶极矩的数值与实验符合。还证明酮式和烯醇式肽键在能量上不是等价,酮式肽键比鞍稳定,肽键处在酮式的几率大于处在烯醇式。

The surface intermediate involved in the "cyclopropanoid" mechanism of alkane isomerization was calculated by EHMO method. The surface intermediate was treated as a trimethylene radical adsorbed on a single site of Pt atom, I. e. with a coplanar platino-cyclobutane configuration. The equilibrium values of Pt-C bond length and C(1)C(2)C(5) bond angle were determined by minimizing the potential energy of the trimethylene adsorbed state. It was shown that a close parallelism exists between the easiness of formation...

The surface intermediate involved in the "cyclopropanoid" mechanism of alkane isomerization was calculated by EHMO method. The surface intermediate was treated as a trimethylene radical adsorbed on a single site of Pt atom, I. e. with a coplanar platino-cyclobutane configuration. The equilibrium values of Pt-C bond length and C(1)C(2)C(5) bond angle were determined by minimizing the potential energy of the trimethylene adsorbed state. It was shown that a close parallelism exists between the easiness of formation of various isomers in the reaction product and the relative stability of their corresponding trimethylene adsorbed states.

为了对“类三元环”机理提供某些支持,对C_4-C_7烷烃的各种三次甲基吸附态进行了EHMO计算,把Pt—C键长和∠C(2)(1)(5)键角作为结构变数,可求得三次甲基吸附态的平衡构型。计算表明,各种三次甲基吸附态之间的相对稳定性和烃类异构反应产物分布之间有一定的关联。

Three types of methods for quantum chemical calculations have been proposed according to the correlation effects. For the single configuration Har.tree-Fock self-consistent field method, it is of great interest to notice that the effects of polarization functions vary with molecular properties to be calculated. Although polarization functions have little influence on bond lengths and harmonic vibration frequencies, they do generally lead to a significant improvement in bond angles and dipole moments. Polarization...

Three types of methods for quantum chemical calculations have been proposed according to the correlation effects. For the single configuration Har.tree-Fock self-consistent field method, it is of great interest to notice that the effects of polarization functions vary with molecular properties to be calculated. Although polarization functions have little influence on bond lengths and harmonic vibration frequencies, they do generally lead to a significant improvement in bond angles and dipole moments. Polarization functions would appear to be necessary to describle the distortions in the atomic orbitals resulting fro m molecular formation.lt couid be believed that the addition of polarization functions will be an important respect for the single configuratipn HFSCF method

根据相关效应,建议将分子的量子力学计算方法分为三类。对单组态HFSCF方法,发现极化函数的作用随所计算的分子性质而异。尽管极化函数对键长和谐振频率几乎没有影响。但是对键角和偶极矩的计算值却有很大的改善。为了描述分子形成过程中原子轨道的变形,极化函数是必需的。因此,加用极化函数对单组态HFSCF方法提供了一个重要的改进方向。

 
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