Molecular Electronic Structure Theory: Methods and Applications

分子电子结构理论：方法与应用

• 批准号: 9527468
• 负责人: Henry Schaefer III
• 金额: $ 41.76万
• 依托单位: University of Georgia Research Foundation Inc
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-03-01 至 1999-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9527468&HistoricalAwards=false
• 关键词: Molecular; Electronic; Structure; Theory; Methods

In this project, which is supported by the Theoretical and Computational chemistry program, professor Schaefer at the University of Georgia will continue his investigations of the electronic structure of atoms and molecules and the reactions which they undergo. The research program is composed of two parts. The first is the development and testing of new methods, while the second is the application of these methods to relevant and interesting chemical problems. The methods to be developed are all aimed at a more accurate description of the potential energy surface(s) which describe a molecule and the energy changes once the molecule is distorted and reaction occurs. Of particular focus in this granting period will be an implementation of coupled cluster methods applicable to open shell species. Additionally Schaefer will investigate approximations to another electron-correlation method, namely second-order configuration interaction. During this grant period a number of chemical applications will also be pursed. A partial list of these projects includes: a detailed examination of the phenylcarbene/tropylidene potential energy surface; the equilibrium geometry of the ammonia dimer; an investigation of a direct iron-iron bond in the complex Fe2(CO)9. Further investigations will also probe whether hybrid density functional theory Hartree-Fock methods can resolve the apparent inconsistencies between molecular mechanics and experiment for the thermochemistry of C20H20.

在理论和计算化学计划支持的该项目中，佐治亚大学的Schaefer教授将继续他对原子和分子的电子结构及其所经历的反应的研究。 该研究计划由两个部分组成。 第一个是新方法的开发和测试，而第二个方法是将这些方法应用于相关且有趣的化学问题。 要开发的方法均针对对势能表面的更准确描述，该势能表面描述了分子，一旦分子变形并发生反应，能量就会变化。 在此授予期间特别关注的是实施适用于开放壳物种的耦合聚类方法。 另外，Schaefer将研究对另一种电子相关方法的近似值，即二阶构型相互作用。 在此赠款期间，还将进行许多化学应用。 这些项目的一部分列表包括：对苯基碳/tropylidene势能表面的详细检查；氨二聚体的平衡几何形状；对复合物Fe2（CO）9中直接铁铁键的研究。 进一步的研究还将探测杂交密度功能理论Hartree-Fock方法是否可以解决C20H20热化学的分子力学和实验之间的明显不一致。