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- Molecular orbitals describe the location of electrons in a molecular environment under the influence of more than one nucleus. 分子轨道可用来描述分子中在多个核作用之下电子定域情况。
- The anomalous megnetic property of neutral Co6Te8 cluster is investigated by DVM-Xa calculation of molecular orbitals. 用DVM-X.;方法计算了中性Co_6Te_8团簇的分子轨道
- Electron momentum spectroscopy of the highest occupied molecular orbitals of Chlorobromomethane[J]. 引用该论文 杨学峰;吴芳;单旭;严密;王克栋;薛新霞;陈向军;徐克尊.
- Abstract The decomposition reaction of molecular ion of phenol and phenylmethylether had been stuied by molecular orbitals theory. 摘要 本文利用分子轨道理论计算方法研究苯酚和苯甲醚分子离子分解反应,计算了分解反应中的前体离子、碎片离子和碎片的电离电位和内能。
- Meanwhile, with increasing the basis sets of Au, the energy gap of frontier molecular orbitals decreased, which can be observed clearly for the SDD and CEP-121G basis sets. 随着Au基组的增大;前线分子轨道能级差减小;其中SDD和CEP-121G基组之间的变化更明显.
- The article deals with the oil and rock mineral property according to the molecular orbit theory and the energy band theory of the solid material. 该文依据分子轨道理论和固体物质的能带理论,对石油及岩石矿物的荧光性成因进行了论述。
- The structural comparison of the studied complexes indicated that their stabilities were related to the extent of coupling between ligand molecular orbit and metal orbit. 络合结构分析表明,植酸与金属离子形成络合物的稳定性和配体分子轨道与金属轨道耦合程度有关;
- It points out that the variances of elec-tronic excited energy between the different X atoms at the same excited state in the Mo2X84- clusters depend mostly on the components of the participant molecular orbitals during electron transfer processes. 此外,本文还提出了簇合物Mo_2X_8~(4-)的态相同而X不同时,电子跃迁能变化,主要决定于参与电子转移过程的分子轨道组成成份的看法。
- We measure the lowest unoccupied molecular orbit (LUMO) and the highest occupied molecular orbit (HOMO) of PBD and Alq3 by electrochemistry cyclic voltammetry and optical absorption. 利用电化学循环伏安法和光吸收分别测定PBD和Alq3最低空分子轨道(LUMO)和最高占据分子轨道(HOMO)。
- Semi-empirical molecular orbitals theory 半经验分子轨道理论
- highest occupied molecular orbitals 简并轨道
- graph theory of molecular orbitals [化] 分子轨道图形理论
- Three peaks, corresponding to the hexane molecular orbits, are observed at 7.8, 9.5 and 11.0 eV below the Fermi level. 在低温下(160K);与正己烷分子相关的三个谱峰分别在费米能级以下7.;8、9
- Molecular Orbital Theory and Pericyclic Reactions: Modern concepts of bonding and aromaticity. 分子轨道理论和周环反应:关于化学键和芳香性的现代概念。
- This paper analyzes shell electron pair repulsion theory, valence-bond theory and molecular orbital theory on molecular structure of noble gas compounds. 对稀有气体化合物的分子结构分别用“价层电子对互斥理论”、价键理论”和“分子轨道理论”进行了分析处理。
- Using the theory of frontier molecular orbits, this article explains clearly stereoselectivity through the examples of electrocyclic reactions. 本文通过电环化反出实例,应用前线轨道理论清楚地解释了该反应中的高度立体选择性问题。
- Molecular Orbital Theory and Crystal Field Theory demonstrated the possibility of the complextion reaction between L-Cys and hemoglobin. 运用分子轨道杂化理论和配合物晶体场理论论证了半胱氨酸和血红蛋白之间发生配位反应的可能性。
- By applying the H ckel molecular orbital method in elucidating magnetic property and polarity of ozong molecule in substance. 用休克尔分子轨道法从本质上说明了臭氧分子的磁性和极性。
- The spacecraft is in orbit around the moon. 该航天器在绕月球轨道运行。
- The basic geometry structure, the vibration spectra and molecular orbital density of the C20 fullerene molecule have been studied. 利用密度泛函方法研究了富勒烯 分子的结构、光谱和分子轨道分布特性。