Charge density studies used to reveal the fine details of atomic electron density, bonds and weak interatomic interactions. The use of this to develop new compounds/applications.

电荷密度研究用于揭示原子电子密度、键和弱原子间相互作用的细节。

• 批准号: 516-2008
• 负责人: Cameron, Stanley
• 金额: $ 1.89万
• 依托单位: Dalhousie University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2009
• 资助国家: 加拿大
• 起止时间: 2009-01-01 至 2010-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=419273
• 关键词: Charge; density; studies; used; reveal

When a fine beam of X-rays is directed at a crystal, the X-rays are reflected only at specific angles. The intensity of the reflected beam at each of these angles vary and the intensity depends on the arrangement of the atoms in the crystal. It is possible to work out the arrangement of all the atoms within a crystal from a consideration of all the intensities of the reflected X-rays. The X-rays are actually reflected by the electrons around each of the atoms. Most of the electrons are held in a tight cloud close to the centre of the atom (the core electrons), but a few electrons, further away from the atom centre interact with the electron clouds of adjacent atoms. This interaction creates the attraction which holds the atoms together in a molecule.

当细小的 X 射线束射向晶体时，X 射线仅以特定角度反射。每个角度的反射光束的强度各不相同，并且强度取决于晶体中原子的排列。通过考虑反射 X 射线的所有强度，可以计算出晶体内所有原子的排列。 X 射线实际上是由每个原子周围的电子反射的。大多数电子被保持在靠近原子中心（核心电子）的紧密云中，但远离原子中心的少数电子与相邻原子的电子云相互作用。这种相互作用产生了将原子结合在分子中的吸引力。