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: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=497825
• 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.

当一束细小的X射线对准晶体时，X射线只以特定的角度反射。每个角度上反射光束的强度不同，强度取决于原子在晶体中的排列。考虑到所有反射X射线的强度，就有可能计算出晶体中所有原子的排列。X射线实际上被每个原子周围的电子反射。大多数电子被保持在靠近原子中心(核心电子)的紧密云中，但少数远离原子中心的电子与邻近原子的电子云相互作用。这种相互作用产生了将分子中的原子聚集在一起的吸引力。