A Study of Bonded Interactions, Crystal Chemistry, Transformation of Chemical Reactivity of Earth Materials Based on Electron Density Distributions

基于电子密度分布的键合相互作用、晶体化学、地球材料化学反应性转化的研究

• 批准号: 0073637
• 负责人: Gerald Gibbs
• 金额: $ 18万
• 依托单位: Virginia Polytechnic Institute and State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-07-01 至 2004-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0073637&HistoricalAwards=false
• 关键词: Study; Bonded; Interactions; Crystal; Chemistry

GibbsEAR-0073637Research will be undertaken to advance the understanding of the mechanisms and properties of bonded interactions in earth materials and representative molecules and to locate, at the atomic level, the surface and internal sites that are susceptible to electrophilic and nucleophilic attack. These goals will be accomplished by evaluating the bond critical point properties of the calculated electron density distributions for a wide variety of minerals and by determining the properties and locating the local maxima and minima in the Laplacian distributions for the valence shell electrons of the bonded atoms. A knowledge of the location and structure of the internal and surface sites that are susceptible to attack by Lewis acids and bases will clarify the mechanisms, the structural details and the properties of the reactions involved in weathering and other important geochemical processes. The resulting information should provide a theoretical basis for modeling surface and internal reactions of earth materials, leading to a better understanding of processes involving mineral surfaces.

将开展研究，以促进对地球材料和代表性分子中键合相互作用的机制和性质的理解，并在原子水平上定位易受亲电和亲核攻击的表面和内部位点。这些目标将通过评估各种矿物的计算出的电子密度分布的键临界点属性，并通过确定属性和定位的键合原子的价壳层电子的拉普拉斯分布的局部最大值和最小值来实现。了解易受刘易斯酸和碱侵蚀的内部和表面部位的位置和结构，将阐明风化和其他重要地球化学过程中所涉及的反应的机制、结构细节和性质。由此产生的信息应提供一个理论基础，模拟地球材料的表面和内部反应，从而更好地了解涉及矿物表面的过程。