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    QUANTUM CHEMISTRY STUDIES OF BORANES CLUSTER COMPOUND——Ⅰ. A Theortical study on the Bonding Nature of Chemical Bond in Boron Hydrides BH_3.B_2H_6 and B_3H_9
    硼烷原子簇化合物的量子化学研究 Ⅰ.BH_3、B_2H_6和B_3H_9中化学成键性质的理论研究
    Influence of the Bridging Atom Upon the Bonding Properties of the Cubane-Like Clusters [Mo_4X_4](X=O,S,Se,Te)
    氧族桥原子对类立方烷簇[Mo_4X_4Cp_4′]成键特征的影响(X=O,S,Se,Te;Cp′=Cp or Pr~iCp)
    Influence of the Chalcogen Bridging Atom upon the Bonding Properties of the Cubane-like Clusters[Fe_4X_4](X=S,Se,Te)
    硫族桥原子对类立方烷簇[Fe_4X_4](X=S、Se、Te)成键特征的影响
    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
    THE BONDING PROPERTIES FOR LINEAR CARBON ELEMENT CLUSTERS
    线性碳元素簇合物的成键性质
    The Bonding Characteristics of Tetranuclear Linear Chain M—Fe—S (M=Mo, W) Cluster Compounds
    四核链型M—Fe—S(M=Mo,W)原子簇化合物的成键特征
    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
    The Bonding Characteristic and Charge Deviation of Ordered Al Li Intermetallic Compounds
    有序Al-Li金属化合物的成键特征与电荷偏移
    Ab initio study of C4S4m-(m=0,1,2,3,4) 2. The Bonding, Ionization Potential and Vibrational Frequency
    C_4S_4~(m-)(m=0,1,2,3,4)的从头算研究2.成键状况、电离势和振动频率
    The Molecular Structure of CO and the Bonding Characteriscs of Its Complex Compomds
    CO的分子结构和形成配合物时的成键特征
    Ab Initio Study on the Bonding Features of Molybdenum Sulfide Slabs
    硫化钼微晶成键特性的ab initio研究
    Theoretical Study on the Bonding and Electronic Properties of Ni-Fe-B Amorphous Alloy
    非晶态合金Ni-Fe-B体系成键及电子性质的理论研究
    2. Quantum chemistry studies based on GGA/PW91 calculation with CASTEP program was carried out to investigate the bonding nature and the electronic structure of target compounds.
    2.采用基于GGA/PW91方法的CASTEP程序研究了上述化合物的成键和电子结构特征。
    The electronic structures of LaNi5, Mg2Ni, LaNi4M(M=Al, Co,Cu, Mn) and these hydrides which were applied to analyze the bonding styles between hydrogen and alloying elements in hydrogen storage alloy and roles of hydride forming and non-forming elements, were investigated by the SCC-DV-Xα (Self-Consistent-Charge Discrete Variational Xα ) method;
    利用电荷自洽离散变分X_α(SCC-DV-X_α)方法计算了LaNi_5、LaNi_4M(M=Al、Co、Cu、Mn)、Mg_2Ni及其氢化物的电子结构,分析了LaNi_5合金氢化物、Mg_2Ni合金氢化物中氢原子与合金元素的成键方式,合金中氢化物形成元素与非形成元素的作用机理;
    For one thing, the electronic structures of Mg_2Ni alloys and its hydride were calculated by first-principle plane-wave pseudopotential method, and the bonding characteristics were analyzed. The difference in electronic structures between LT(low temperature phase)-Mg_2NiH_4 and HT(high temperature phase)-Mg_2NiH_4 were discussed.
    在理论计算方面,采用第一原理平面波赝势方法,对Mg_2Ni及其氢化物LT(low temper-ature phase)相、HT(high temperature phase)相-Mg_2NiH_4电子结构进行研究,对其成键特征进行了分析,并对LT、HT-Mg_2NiH_4的电子结构差异进行了比较;
    The comparison of the bonding property between S_4~2+ , Se_4~2+, Tel_4~2+ , Bi_4~2+ with the plane square geometry and the butterfly geometry was performed.
    讨论了平面正四边形S_4~(2+)、Se_4~(2+)、Te_4~(2+)和Bi_4~(2-)簇离子与蝴蝶形四核原子簇在成键性质上的不同。
    Two A_1 symmetrical states are introduced by the mixed pairs, the bonding A_1 state is higher than the antibonding A_1 state.
    混对杂质在Si禁带中引入两个A_1能级,其中成键性的A_1能级位置在反键性的A_1能级之上。
    The bonding parameters of VO( Ⅱ ) complexes were calculated by using their ESR spectra parameters and the bonding characteristics for these complexes have been discussed.
    实验测得并计算了VO(Ⅱ)配合物的ESR波谱参数和键参数,对这类配合物的成键特性进行了讨论。
    Furthermore, it is found that the stability depends strongly upon the band filling of the bonding states and exhibits a inverse relationship with the density of states at E_F.
    而且结构的稳定性强烈地依赖于对成键态的填充度,与E_F处的状态密度呈相反变化的关系。
    However, the electrons of CO 4σ and 1π orbitals move from O to C. Corresponding to such kind of movement of electrons, 4σ contributes more than 5σ in the bonding between Ni and CO.
    而4σ、1π的电子云则由O向C移,结果在Ni-CO键中,4σ的成键作用较5σ强。
 

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