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原子性质     
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  atom property
     The canonicalization of the structures is achieved by analyzing the topological symmetry, connectivities of atoms, atom property, bond type, sum of neighbor weightings and quasi-tree code of the structure.
     结构的规范化是通过对结构进行拓扑对称性、原子连接度、原子性质、邻接键型、邻接权重和、伪树码等分析得到的。
短句来源
  atomic character
     In the case of simple band structure, the influence of atomic character on the ionization energy, and the relation between the shallow and the deep levels were discussed.
     在简单能带结构情况下,我们讨论了电离能与原子性质的关系,及由浅能级向深能级的转化。
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  “原子性质”译为未确定词的双语例句
     With the successful preparation of a series of A@C_(60) atoms in laboratory, great progress has been done in theoretical research of the confined atom's properties.
     随着实验上一系列A@C_(60)原子团的制备成功,对受限原子性质的理论研究也取得了很大的进展。
短句来源
     THE RELATIONS BETWEEN THE CHEMICAL COMPOSITIONS AND HALOGEN-ATOMIC PROPERTIES OF BROMO-AND CHLOROPOLY-4-METHYLPENTENE-1 AND THEIR MEMBRANE GAS PERMEABILITIES
     溴代与氯代聚-4-甲基戊烯-1的化学组成及氯、溴原子性质与膜的透气性能的关系
短句来源
     The elements of actinium series are calculated using the theory of effective core potential (ECP) or relativistic effective core potential (RECP) for their property determined by price electron, and it is impossible for all electronic using ECP theory. The grand states of PuH2, PuH, PuO, PuO_2 and PuOH under external electronic field range over -0.005-0.005 a. u.
     锕系元素的全电子计算需要大得几乎不可能的计算量,又鉴于原子性质主要决定于价层电子,可应用有效原子实势(ECP)或相对论有效原子实势(Relativistic Effective Core Potential,RECP)理论。
短句来源
     Without the requirement of atomic ([1]), by using the generalized nonsingular matrix methods, we get the equivalent conditions for the existence and uniqueness of the backward continuation , and these conditions are characterised by the initial function and the linear operator which describe the concerned functional differential equation.
     我们在不要求原子性质的条件下,利用广义逆矩阵,获得了由描述微分方程的线性算子和初始函数所刻划的反向延拓存在性和唯一性的等价条件以及一些其它性质。
短句来源
     Based on the molecular topology,distance matrix is used to describe molecular structure and different factors are used to distinguish the difference among the atoms in molecules,a new method is developed which can be used to study the structure-property re lationship of molecules containing heteroatoms.
     根据分子拓扑学原理,以矩阵描述分子结构,用染色因子标识原子性质的差异,发展了一种适用于含杂原子的分子体系和研究结构与性能关系的新方法;
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  相似匹配句对
     ,S~(b);
     ,S~b 的性质;
短句来源
     property;
     性质;
短句来源
     The Property of Frame and Atomic Decomposition for Banach Space
     Banach空间的框架及原子分解的性质
短句来源
     An Atomistic Simulation of Surface Dynamic Properties in Metals
     金属表面动力学性质原子模拟研究
短句来源
     Unusual Atoms
     反常原子
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  atomic property
The valences of bonds can be predicted from the bonding network using (by analogy with electrical networks) Kirchhoff-like equations which lead to the definition of a new atomic property, the Valence Potential.
      
The use of SRO--an inter-atomic property--allows for direct control over the degree of randomness.
      
  atom property
The labeling used is a special case of a "chain-edge labeling with the first atom property", or FA-labeling, which also generalizes the notion of lexicographic shelling, or CL-labeling.
      
  atomic properties
The influence of relativity and correlation effects to the atomic properties of such a super heavy element has been investigated in detail.
      
Calculation of some atomic properties by gradient corrected density functional method
      
Some nuclear and atomic properties of201Hg determined by conversion electron spectroscopy
      
The contracted basis sets give virtually identical results as the corresponding uncontracted sets for the atomic properties, which they have been designed to reproduce.
      
The contracted basis sets give virtually identical results as the corresponding uncontracted sets for the atomic properties, which they have been designed to reproduce.
      
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  atomic character
Localization of the latter for a FORS wavefunction yields molecular orbitals withquasi-atomic character which can be interpreted asmolecule-adapted minimal-basis-set atomic orbitals.
      
Thus, even though it is triggered externally, the process itself retains an essentially atomic character.
      


The configurations of the molecular structures of AB_2, and AB_3 types are studied in this paper. According to the point of view of that the Van der Waals repulsion between the non-bonding atoms is the main factor responslble for the deviations of the valence angles from the normal values, thus in our present study there we found an empirical relationship among the valence angle, bond lengths and Van der Waals radius of the non-bonding atoma. This empirical formula shows that1. the Van der Weals repulsion between...

The configurations of the molecular structures of AB_2, and AB_3 types are studied in this paper. According to the point of view of that the Van der Waals repulsion between the non-bonding atoms is the main factor responslble for the deviations of the valence angles from the normal values, thus in our present study there we found an empirical relationship among the valence angle, bond lengths and Van der Waals radius of the non-bonding atoma. This empirical formula shows that1. the Van der Weals repulsion between the non-bonding atoms is one of the main factor which determine the configuration of the molecular structure,2. the degree of the overlapping of electron clouds of the non-bonding atoms is determined by the character of the "central atom".

本文对AB_2和AB_3型分子的几何模型变化的规律进行探讨。依关于非(?)合原子间的相互作用是决定键角偏离“正常值”的主要因素这观点,得出一个联系键长、键角和非键合原子的范德华半径的关系的经验公式,这经验公式表明: (1)非键合原子间的相互作用是决定分子空间构型的一个重要因素。 (2)非键合原子的电子云相互重叠程度决定于“中心原子”的性质。

In accordance with the bond formation of impurity atoms in semiconductors, a wave function of the local molecular type was admixed into the band function. We obtained an effective mass-equation with an additional term of the S function type. In the case of simple band structure, the influence of atomic character on the ionization energy, and the relation between the shallow and the deep levels were discussed. Further more, we analyzed the valley-orbit splitting caused by the existance of several equivalent minima...

In accordance with the bond formation of impurity atoms in semiconductors, a wave function of the local molecular type was admixed into the band function. We obtained an effective mass-equation with an additional term of the S function type. In the case of simple band structure, the influence of atomic character on the ionization energy, and the relation between the shallow and the deep levels were discussed. Further more, we analyzed the valley-orbit splitting caused by the existance of several equivalent minima of conduction band in Ge and Si. Because of the interaction between bonds, the variation of wave function of a shallow level is small, but the correction on the ionization energy may be appreciable. This is in agreement with the hyper-fine structure data of the electron spin resonance.

分析了杂质原子在半导体中的成键情况,我们在一般能带波函数中混入部分分子型局域波函数,从而得到带有修正项的有效质量方程。在简单能带结构情况下,我们讨论了电离能与原子性质的关系,及由浅能级向深能级的转化。进而分析了由于Ge、Si中导带各极值所产生的谷轨道分裂。对浅能级,由于键间相互作用,电离能可以有相对较大的修正,但波函数却变化很小,这与电子自旋共振超精细结构的实验结果一致。

The properties and bonding of phosphorus compounds and the recent de-velopment in theoretical organophosphorus chemistry have been described.The article isdiscussed under the following headings, (1)The properties and bonding of phosphorus atom. (2)The electronic structure and bonding of various phosphorus compounds.

本文叙述了有机磷化合物的成键与性质,以及在理论上的新发展,分下面两个内容讨论:(1)磷原子的性质与成键。(2)各类有机磷化合物的电子结构与成键。

 
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