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The driving force behind the rules of the valence shell electron pair repulsion model
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Ab initio calculations in a split-valence shell 6-31G(d) basis for the 2-chloro-1,4-dioxane (with axial and equatorial Cl atom) and 2,3-cis-dichloro-1,4-dioxane molecules with full optimization of their geometry were performed.
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Platinum has 10 electrons in its valence shell which makes one of its excited states to be a closed 5d10-6s0 state.
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Its valence shell electron configuration is the same as Calcium and so this isotope is easily fixed in the bones.
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Expanded valence shell of sulfur in certain thiolesters
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| | Using a modified Gasteiger's method for calculation of atomic charges in molecules and the partial equalization of orbital electronegativity model (PEOE) the PEOE electronegati vities of bonding atoms in halides of Group V elements were calculated. A linear relation ship between molecular bond angles and the PEOE electronegativities was obtained, and the variations of the bond angles were explained in a systematic way.In this paper the quantitative aspect of the Valence-Shell Electron-Pair Repul... | | 本文根据物理模型对Gagsteiger计算分子中原子电荷的方法加以修改后,计算了V族元素卤化物分子中原子成键时的部分均衡轨道电负性值(PEOE),并将该值与各分子键角值相关获得了定量的线性关系,求得了解析表达式。通过计算着重分析研究了V族元素卤化物分子的键角与电负性的关系,对它们的键角变化规律作出了较为系统的解释。本文揭示了VSEPR理论所具有的定量基础,并进一步预测了目前尚未能测定几何构型的一些砹化物分子的键角值。 | | 文摘来源 | | The Carbon KLL Auger yields from CH4, CH3Cl, CHCl2F and CF4 have bees measured for 4He+ bombardment in the incident energy range of 0.8-2.0 MeV.The yields are seen to vary significantly with the chemical environments with variations greater than30% between CH4 and CHCl2F,CF4 yields. The variation seem to be reproducible by two scaling laws, that based op the inelastic scattering of Auger electrons by the various molecular components and that uses the effective numberof valence-shell electrons ab... | | 实验测量了CH_4,CH_3Cl,CHCl_2F,CH_4在0。8—2。0MeV~4He~+束流轰击下碳原KLL俄歇电子产生率,结果表明产生率随碳原子化学环境的不同有明显的差别,CH_4和CHCl_2F,CF_4的俄歇电子产生率差异达30%以上。这种差异和非弹性散射修正或碳原子外层有效价电子校正结果均相符合,虽然前者符合可能稍好。测量结果显示可能存在其他因素或综合因素对产生率的影响。 | | 文摘来源 | | This paper advances a new formula for calculating the valence shell electron pairsof center atom in molecular.The formula expands the applications of VSEPR method. | | 本文提出了计算分子中心原子价电子对数的新公式。与已见报道的公式或方法相比,该公式有使用方便、容易记忆且扩大了VSEPR理论的应用范围等优点。 | | 文摘来源 | |   | | << 更多相关文摘 |
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