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  experimental configuration
     We give its electronic structure, by computation, in experimental configuration, by the SCF-CNDO/2 method with Slater's and standard orbital exponents ζ. The computed results are in accordance with the experimental facts based on its thermal decomposition and the mass spectra.
     根据其实验构型分别采用Slater和标准的轨道指数ρ值,用SCF-CNDO/2法计算了它的电子结构,计算结果与质谱和热解等实验事实相符。
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     This picture is significantly different from the previous conclusion that the interfacial water molecule orientation varies over a broad range within the ultrafast vibrational relaxation time, the only direct experimental study concluded for ultrafast and broad orientational motion of a liquid interface by Wei et al. (Phys. Rev. Lett. 86, 4799, (2001)) using single SFG experimental configuration.
     这一图像显著地不同于Wei等人(Phys. Rev. Lett.86,4799(2001))只通过单一的SFG实验构型所得出结论,即:空气/水界面的水分子在超快的振动弛豫时间内在很大的角度范围内运动。
短句来源
  experimental geometry
     The quantum chemical calculation on the title complex as a structure unit with the experimental geometry as starting values was carried out at B3LYP level with 6-31G basis set.
     以晶体实验构型为初始值对配合物用6 31G基组在B3LYP水平下进行量子化学计算。
短句来源
     The geometries of 55 organic azides were fully optimized by using the semiempirical molecular orbi tal (MO) methods of AM1,PM3,MNDO and MINDO/3. Compared with the available experimental geometry parameters in gaseous phase,it is found that the calculation error from AM1 is the smallest and the next are those from PM3 and MNDO.
     用 A M1 、 P M3 、 M N D O和 M I N D O/3 四种半经验分子轨道( M O) 方法对55 种有机叠氮化合物的分子几何构型进行了全优化计算,与已有的气相实验构型进行比较,发现 A M1 法偏差较小, P M3 和 M N D O 次之。
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  “实验构型”译为未确定词的双语例句
     Comparison of different calculations indicates that the Outer Valence Green's Function (OVGF) method gives extremely good results in the calculation of ionization potential, which is in excellent accordance with the experimental values, especially the first vertical ionization potential (10 988 eV).
     比较了HF方法和外壳层格林函数方法 (OVGF)对电离能的计算结果 ,并对实验值进行了分析比较及指认 . 采用实验构型OVGF方法给出的电离能结果无论在低电离能区还是在高电离能区都和实验值一致 ,特别是第一垂直电离能 10 988eV与实验值 11 0 0eV非常好地吻合
短句来源
     The all electrom SCF-ab initio calculation with anSTO-3G minimum basis set has been completed for the uitromethane at itsstandard and experimental configurations. The various ξ exponents forthe atomic orbitals, which are Slater atomic values, standard and optim-ized exponents, are chosen respectively.
     运用STO-3G极小基集,分别选取Slater原子的、标准的和优化的ζ轨道指数,对标准和实验构型下的硝基甲烷实现了全电子SCF-ab initio计算。
短句来源
     By varying laser wavelength and electrical field strength simultaneously and keeping the scaled energy of atoms constant, the constant scaled energy spectra of Sr atom in external electric field at ε=-3.0 were obtained.
     利用原子束 -激光束 -电场相互垂直交叉的实验构型 ,通过同步改变激光激发波长和外加电场强度 ,得到了Sr原子在标度能为 - 3.0时的常数标度能谱。
短句来源
     Here we report a quantitative study of the orientational structure and motion of water molecule at the air/water interface. Analysis of Sum Frequency Generation (SFG) vibrational peak of the free O-H stretching band at 3700 cm~(-1) in four experimental configurations showed that orientational motion of water molecule at air/water interface is libratory within a limited angular range.
     对四种不同的实验构型下空气/水界面自由O-H键在3700cm~(-1)的和频振动光谱的分析表明,水分子在空气/水界面的取向运动只可能是在平衡位置附近有限角度之内的受限转动。
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  相似匹配句对
     The experimental result are given as follows:
     实验
短句来源
     Laboratory;
     实验;
短句来源
     EXPERIMENTAL METHOD OF HOREAU'S CONFIGURATION DETERMINATION
     Horeau的构型测定实验方法
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  experimental configuration
Estimates of the spatial resolution achievable with the given experimental configuration show that it is close to the coherence length of the received radiation.
      
The experimental configuration exploits the optimal phase-covariant cloning.
      
The SMC simulation is described and then applied to an experimental configuration of a cloud of polydisperse droplets composed of water and sulforhodamine B dye.
      
The experimental configuration used would provide continuously tunable coherent light over a wide frequency range when crystallization occurs.
      
The experimental configuration was identical to the standard G0 forward angle running except that the beam was transversely polarized in the plane of the accelerator.
      
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  experimental geometry
The calculated geometry of the cis-Pt(NH3)2X2 molecule noticeably differs from the experimental geometry due to the overestimated strength of intramolecular N-H···X hydrogen bonds.
      
It is determined that the effect is observed for polarization of incident light that rules out the possibility of observing birefringence in a uniform optical medium, and it is not observed in the conventional experimental geometry.
      
The effect of experimental geometry and initial conditions on the shape of coherent population trapping resonances on the fine s
      
The spectral position of the resonances and their polarity depend on the frequency of the saturating radiation, while their number and relative amplitude depend also on the experimental geometry.
      
The first reliable confirmation of spin splitting of the exciton reflection spectra of the B exciton transition is successfully obtained as a result of working in an H⊥c experimental geometry.
      
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The all electrom SCF-ab initio calculation with anSTO-3G minimum basis set has been completed for the uitromethane at itsstandard and experimental configurations. The various ξ exponents forthe atomic orbitals, which are Slater atomic values, standard and optim-ized exponents, are chosen respectively. The computational results at theexperimental comfiguration and with the optimizedξexponents are betterin the various formulas. The molecular total energy is smaller and thecomputated value of the electric dipole...

The all electrom SCF-ab initio calculation with anSTO-3G minimum basis set has been completed for the uitromethane at itsstandard and experimental configurations. The various ξ exponents forthe atomic orbitals, which are Slater atomic values, standard and optim-ized exponents, are chosen respectively. The computational results at theexperimental comfiguration and with the optimizedξexponents are betterin the various formulas. The molecular total energy is smaller and thecomputated value of the electric dipole moment approximate to the exp-erimental value. The corresponding calculations have been also completedby all valence electron SCF-CNDO/2 method. The obtained electronic st-ructure parameters using the two methods, for example net charge on theatoms and bond orders between thce atoms ia molecules, agree correspond-ently well with each other.

运用STO-3G极小基集,分别选取Slater原子的、标准的和优化的ζ轨道指数,对标准和实验构型下的硝基甲烷实现了全电子SCF-ab initio计算。在各计算方案中,以取实验构型和优化ζ指数为最佳:算出的分子总能量较低,电偶极矩较接近实验值。进行了相应方案的价电子SCF-CNDO/2计算。所得原子净电荷和原子间键级等电子结构参数,在两种方法中彼此对应相符。

This paper describes the synthesis of a new energetic compound 1,3, 3.5.7, 7-hexanitro-1, 5-diazacyclooctane. We give its electronic structure, by computation, in experimental configuration, by the SCF-CNDO/2 method with Slater's and standard orbital exponents ζ. The computed results are in accordance with the experimental facts based on its thermal decomposition and the mass spectra.

本文叙述一种新的高能化合物1,3,3,5,7,7-六硝基-1,5-二氮杂环辛烷的合成。根据其实验构型分别采用Slater和标准的轨道指数ρ值,用SCF-CNDO/2法计算了它的电子结构,计算结果与质谱和热解等实验事实相符。

The maximum ovcrlap method was used to calculate the s-p-d hybrid orbitals of halosilanes. The calculations were performed in two different choices of halogen functions: (1) pure np. orbitals, (2) np. orbitals plus fractional s-character. Based on the theoretical analysis and comparative study, Excellent linear relationship between the s-character of silicon in silicon-hydrogen bond and the NMR spin-spin coupling constants, IR stretching frequencies and group electronegativities were obtained.

本文利用最大重迭方法,在分别考虑卤素配体的杂化及中央原子Si的d轨道杂化的基础上,计算了卤代硅烷系列分子实验构型下的杂化轨道,研究了卤代硅烷分子的NMR自旋偶合常数,IR伸缩频率和基团电负性与轨道成份的关系,较明确地反映了这类分子的化学键性质对分子谱学性质的影响。

 
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