Molecular Electronic Structure Theory: Methods and Applications

在这个项目中，这是由理论和计算的支持， 化学计划，教授谢弗在格鲁吉亚大学将继续他的研究的电子结构的原子， 分子和它们所经历的反应。 该研究计划是 由两部分组成。 首先是新产品的开发和测试 方法，而第二个是这些方法的应用， 有趣的化学问题。 要开发的方法都是 旨在更准确地描述势能面 它描述了一个分子，一旦分子被扭曲并发生反应，能量就会发生变化。 特别关注 这一授权期将是一个耦合集群方法的实施 适用于开壳物种。 此外，谢弗将 研究另一种电子相关方法的近似，即 二阶组态相互作用 在此期间，一些化学品的应用也将 噘着嘴。 这些项目的部分清单包括： 苯卡宾/托品叉势能面;平衡 氨二聚体的几何形状;直接铁-铁 Fe 2（CO）9中的键。 进一步的调查还将调查 混合密度泛函理论Hartree-Fock方法能否解决 分子力学和实验之间明显的不一致 C20 H20的热化学。

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.