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bond-order
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  键级
     An Energetics Study on Syngas (CO + H_2) Methanation Reaction on Ni, Cu and Ni - Cu Alloy Surfaces by Bond - order Conservation Model
     合成气(CO+H_2)在Ni,Cu及Ni-Cu合金上甲烷化反应的键级守恒法能学研究
短句来源
     Bond - order conservation - Morse potential method has been some modified for alloy systems.
     将键级守恒-Morse势方法应用于合金体系,作了部分修正.
短句来源
  键序
     Our calculations also find that this C_2v isomer has a cyclopropane-like structure(bridging C_15─C_30 bond length is 0.1556 nm, the bond-order is equal to 0.8663). The calculated result of electronic spectrum of the C_2v geomety is in good accordance with experimental result.
     该C_(2v)异构体有类环丙烷结构(C_(15)─C_(30))桥键键长为0.1556nm,键序等于0.8663),其电子光谱计算结果与实验值符合较好.
短句来源
     From the calculated results (including total energy, HOMO-LUMO gap and the spectral character), the most stable isomer of C60O should be the C2v geometry. Our calculations also showed that this C2v isomer has an epoxide-like structure (bridging C15 -C30 = 0. 1518 nm, bond-order= 0. 8744). The calculated results of electronic spectrum of the C2v geometry are in good accordance with experimental results.
     计算表明,从总能量、HOMO-LUMO能级差和光谱性质看,C_(60)O的稳定构型都应是C_(2v)构型,该C_(2v)异构体具有环氧结构(桥C_(15)—C_(30)键长为0.1518nm,键序为0.8744),其电子光谱计算结果与实验值较好地符合。
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  “bond-order”译为未确定词的双语例句
     The interaction force between atoms was modeled using the empirical bond-order Tersoff-Brenner potential coupled with the Lennard-Jones potential.
     在分子动力学模拟中,采用Tersoff-Brenner势结合6~12形式的Lennard-Jones势描述碳原子之间的相互作用。
短句来源
  相似匹配句对
     Order
     订单
短句来源
     On Order
     秩序微言
短句来源
     Molecular Orbital Theory of Bond Order and Valency
     键级和化合价的分子轨道理论
短句来源
     MAXIMUM BOND ORDER ORBITALS OF BRIDGED BORON COMPOUNDS
     桥硼烷分子的最大键级轨道
短句来源
     Bond-graph-based physical model order reduction method
     基于键合图的物理模型降阶方法
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  bond-order
An additive generative function method previously proposed has been used to derive analytic expressions for the charge and bond-order distributions in polymethine chains for binuclear polymethine compounds.
      
The question of the existence of states with spin-density waves and bond-order waves in a linear polyene has been investigated.
      
Derivative of the bond-order matrix for a perturbation-parameter-dependent basis in calculations of the physical properties of m
      
Interpolation between two successive approximations for the bond-order matrix is used in a method of deducing corrections to the matrix; a matrix equation for the corrections is derived and solved.
      
These potentials are based on the Tersoff bond-order formalism, and allow accurate treatement of covalent bonding reactions in the framework of a classical potential.
      
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The stabilization energy, charge density, and bond order of trinuclear transition-metal dinitrogen complexes, in which the nitrogen molecule is coordinated to the metal in different forms, are calculated and discussed. It has been found that the pattern of fluctuation of charge density on the nitrogen atoms in trinuclear dinitrogen complexes are similar to those in mononuclear and binuclear dinitrogen complexes, but fluctuation pattern of stabilization energy of trinuclear dinitrogen complexes are different...

The stabilization energy, charge density, and bond order of trinuclear transition-metal dinitrogen complexes, in which the nitrogen molecule is coordinated to the metal in different forms, are calculated and discussed. It has been found that the pattern of fluctuation of charge density on the nitrogen atoms in trinuclear dinitrogen complexes are similar to those in mononuclear and binuclear dinitrogen complexes, but fluctuation pattern of stabilization energy of trinuclear dinitrogen complexes are different from those of mononuclear and binuclear dinitrogen complexes. From the calculated results, it is speculated that the coodinating activation of nitrogen by nitrogenase may be the concerted action of multinuclear cluster involving both end-on and side-on coordination.

本文用HM0和图论方法,计算了氮分子配位方式不同的三核分子氮络合物的稳定化能量、氮原子上的电荷及键序,并进行了比较,还同单、双核分子氮络合物进行了对比。发现了氮原子上电荷密度的变化规律,三核与单、双核分子氮络合物基本相似。而稳定化能量的变化趋势却相反。从所获得的结果推测,生物固氮酶对氮分子的络合活化,很可能是既有端基配位,又有侧基配位,多核协同作用。

In this paper the stabilization energy, charge density on the nitrogen atoms, and bond order between the two nitrogen atoms, of trinuclear transition-metal dinitrogen complexes, in which N_2 had been coordinated to the metals in different forms, are calculated and discussed by using the methods of HMO and graph theory. It is found that the varying tendencies of charge density on the N atoms in trinuclear dinitrogen complexes are similar to those in mononuclcar and binuclear dinitrogen complexes. But the varying...

In this paper the stabilization energy, charge density on the nitrogen atoms, and bond order between the two nitrogen atoms, of trinuclear transition-metal dinitrogen complexes, in which N_2 had been coordinated to the metals in different forms, are calculated and discussed by using the methods of HMO and graph theory. It is found that the varying tendencies of charge density on the N atoms in trinuclear dinitrogen complexes are similar to those in mononuclcar and binuclear dinitrogen complexes. But the varying tendencies of stabilization energy of trinuclear dinitrogen complexes are different from those of mononuclear and binuclear dinitrogen complexes. From the calculated results, it is deduced that coordinating activation of N_2 by nitrogenase may be the concerted effects of multinuclear cluster involving both end-on and side-on coordination.

本文用HMO和图论方法计算了氮分子配位方式不同的三核分子氮络合物的稳定化能量、氮原子上的电荷及键序,并进行了比较。还同单、双核分子氮络合物进行了对比。发现氮原子上电荷密度的变化规律,三核与单、双核分子氮络合物基本相似。而稳定化能量的变化趋势却相反。从所获得的结果推测,生物固氮酶对氮分子的络合活化,很可能是既有端基配位,又有侧基配位,多核协同作用。

The empirical bond energy bond order (BEBO) approach has been extended in order to make predications of the energies of activation of reactions for H2 and O2 on transition d-metals. Thus, for the Rideal-Eley mechanism of the surface reaction the 24 d-metals with different catalytic properties are predicated to be approximately classified into four groups A, B, C and D. In accordance with Langmuir-Hinshelwood mechanism, the surface reaction for each of the 24 d-metals has higher energy of activation or reaction...

The empirical bond energy bond order (BEBO) approach has been extended in order to make predications of the energies of activation of reactions for H2 and O2 on transition d-metals. Thus, for the Rideal-Eley mechanism of the surface reaction the 24 d-metals with different catalytic properties are predicated to be approximately classified into four groups A, B, C and D. In accordance with Langmuir-Hinshelwood mechanism, the surface reaction for each of the 24 d-metals has higher energy of activation or reaction potential energy than these from the Rideal-Eley mechanism reasoning.

本文对氢、氧在过渡金属上的反应活化能以经验的键能键级(BEBO)进行预报。就表面反应的Rideal-Eley历程而言,将催化特性彼此不同的24种过渡金属分为四类:A、B、C和D。这24种金属的每一个,其表面反应的Langmuir-Hinshelwood历程活化能或反应势能皆比Rideal-Eley历程为高。在本文中,所采用的方法和实验获得的数据之间做了有利地比较;对“低化学吸附-高催化活性”这一局部催化氧化反应适用规则做了进一步地讨论。

 
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