Model core potentials in chemistry: Developments and applications in the 21st century

化学核心潜力模型：21 世纪的发展和应用

• 批准号: 46770-2012
• 负责人: Klobukowski, Mariusz
• 金额: $ 2.55万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=545057
• 关键词: Model; core; potentials; chemistry; Developments

Chemical and biochemical reactions depend on the interactions between valence electrons. This fact is most convincingly demonstrated in the columns of the Periodic Table of the elements, where families of chemically related atoms share identical valence electron configurations. In theoretical chemistry, this property gave rise to pseudopotential methods that eliminate the chemically-inert core electrons, reduce computing time, and allow for the studies of very large molecules which contain heavy atoms, including metal atoms and ions.

化学反应和生化反应依赖于价电子之间的相互作用。这一事实在元素周期表的列中得到了最令人信服的证明，其中化学上相关的原子族共享相同的价电子配置。在理论化学中，这一性质导致了赝势方法的出现，这些方法消除了化学上惰性的核心电子，减少了计算时间，并允许研究包含重原子的非常大的分子，包括金属原子和离子。