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the bonding energy criterion
相关语句
  成键能判据
     The Bonding Energy Criterion of Molecular Orbital Bond Character and Bond Strength between Atoms
     分子轨道成键性质及原子间化学键强度的成键能判据
短句来源
     From the results of calculations of P_b and Eb for a great number of molecules, it was shown that the bonding energy criterion is as good as the Mulliken's overlap population criterion qualitatively, and is better than that quantatively.
     对一些分子所作计算结果表明,成键能判据较Mulliken重叠布居判据所得结论与实验更相符。
短句来源
  “the bonding energy criterion”译为未确定词的双语例句
     A THEORETICAL STUDY OF THE CHEMISORPTION AND REACTION OF CO/HON Ru /SiO_2 AND Pt /SiO_2 WITH THE BONDING ENERGY CRITERION
     CO/H在Ru/SiO_2和Pt/SiO_2催化剂上吸附和反应的成键能研究
短句来源
     A THEORITICAL STUDY OF PdCOM ̄+ COMPLEXES AS A SIMPLE MODEL OF A PROMOTED CATALYST WITH THE BONDING ENERGY CRITERION
     PdCOM~+(M=Li,Na,K)体系中M~+的助催化性能的成键能研究
短句来源
     A THEORETICAL STUDY OF MCO AND MCONa ̄+(M=Fe,Ni)COMPLEXES WITH THE BONDING ENERGY CRITERION
     MCO、MCONa~+中CO催化活化的成键能研究(Ⅰ)
短句来源
     A THEORETICAL STUDY OF MCO AND MCONa +(M=Ru,Pd) COMPLEXES WITH THE BONDING ENERGY CRITERION
     MCO和MCONa+中CO催化活化的成键能研究(Ⅱ)
短句来源
     A THEORETICAL STUDY OF PROMOTED CATALYSIS OF OH-IN Pd CO(OH) - OMPLEXESASA SIMPLE MODEL WITH THE BONDING ENERGY CRITERION
     PdCO(OH)~-体系中OH~-助催化性能的成键能研究
短句来源
  相似匹配句对
     . H-O hydrogen bonding.
     X -射线单晶结构分析表明 ,该化合物的羧基O和配位水分子O通过O…H—O氢键在链方向上和链之间形成网状结构 .
短句来源
     3) bonding.
     3)等电位连接。
短句来源
     On The Equipotential Bonding of Building
     浅谈建筑物的等电位联结
短句来源
     The effects of the bonding are analyzed.
     最后分析了超高速键合电路并给出测试方案。
短句来源
     CRITERION ON THE BONDING PROPERTY OF MOLECULAR ORBITALS
     分子轨道成键特性的判据
短句来源
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In this paper, the concept of bonding energy E_b was proposed and used as the criterion of the bond character of molecular orbital and the strength of chemical bond between atoms in a molecule. It's different from Mulliken's overlap population criterion P_b that both of the energy factor of atomic orbitals and the overlap factor between atomic orbitals are included in E_b. From the results of calculations of P_b and Eb for a great number of molecules, it was shown that the bonding energy criterion is as...

In this paper, the concept of bonding energy E_b was proposed and used as the criterion of the bond character of molecular orbital and the strength of chemical bond between atoms in a molecule. It's different from Mulliken's overlap population criterion P_b that both of the energy factor of atomic orbitals and the overlap factor between atomic orbitals are included in E_b. From the results of calculations of P_b and Eb for a great number of molecules, it was shown that the bonding energy criterion is as good as the Mulliken's overlap population criterion qualitatively, and is better than that quantatively.

本文定义了成键能E_b并用作分子轨道成键性质和分子中原子间化学键强度的判据。与Mulliken重叠布居P_b不同,在成键能E_b中同时包含了原子轨道间的重叠因素和原子轨道的能量因素。对一些分子所作计算结果表明,成键能判据较Mulliken重叠布居判据所得结论与实验更相符。

The relativistic effectic core potential ah initio and the bonding energy criterion were used on.MCO and MCONa+ (M = Fe,Ni)complexes. The bonding energy Eb (i) of MO and Eb(AB) between atoms had been obtained. From Eb(i) and Eb(AB), it was found that the activation of 1 of CO molecule is playing an important role in activating CO, it was also found that the main effect of Na+ is like that of a point charge,essentially an electrostatic effect in MCONa+ complexes.

使用相对论赝势从头计算方法和成键能判据研究了模型化合物MCO和MCONa+(M=Fe,Ni)分子的电子结构,讨论了M对CO分子的活化作用及Na+的助活化作用.由分子轨道成键能分析指出CO的次最高占据分子轨道1的消弱是使CO活化的关键,得出在模型化合物MCONa+(M=Fe,Ni)中Na+的引人消弱了CO的1轨道的成键强度,Na+的助催化作用是通过电荷而非通过化学键实现的.

The relativistic Pseudopotential ab initio and the bonding energy criterion were used on MCO and MCONa + Complexes (M=Ru,Pd).The bonding energy Eb (i)of M.O.and Eb (AB)between atoms had been obtained,It was found that CO was not activated easily by pure Ru or Pd,but CO was activated greatly when adding Na +to the system RuCO or PdCO.The calculation results also showed that the main effect of Na +is equivalent with space charge.

使用相对论赝势从头计算方法和成键能判据研究了模型化合物MCO和MCONa+(M=Ru,Pd)的电子结构,讨论了其中的化学键及Na+的助催化作用.得出在单独Ru、Pd情况下CO不被活化,其原因在于金属与CO的主要作用是CO的弱反键占据轨道5σ电子到金属空d轨道的配位,CO的弱反键轨道上减少电子的占据不仅不能使CO的键削弱反而有少许增强;当有Na+参与时增强了金属d电子到CO反键轨道2π的反馈能力,从而使CO键被削弱而得到活化.计算还表明Na+的作用相当于空间电荷

 
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