Theoretical Studies of Molecular Ions and Clusters

Kenneth D.约旦大学化学系 匹兹堡，是由一个赠款的理论和 NSF计算化学计划，用于与 分子系统的电子和几何结构。他的工作根据 这笔赠款主要用于三个领域。第一个研究领域 关注中等大小的团簇的热力学性质。这项工作 涉及对总相互作用的精确量子化学测定 能量的各种集群几何形状，然后模拟的 能量表面上的运动动力学。第二个领域涉及 Si表面反应的研究。对于这项工作，有限集群是 被用来模拟吸附物的运动和反应， 面最后，正在进行验证和扩展研究 各种理论方法，用于研究更大的 分子和团簇。 理论电子结构方法已经牢固建立， 经常应用于两个极端;一个极端是小系统 只有几个原子组成，另一个极端是晶体 固体这项补助金下的工作涉及中间情况， 这两个星系团是为了两个科学目的而被研究的。第一 原因是考察物质在中间状态下的性质 在两个极端之间;这种状态特别重要，因为它具有 这些性质与极端情况下的性质根本不同。 这项资助下的工作有助于探索这些迷人的， 潜在有用的群集属性。第二个原因是研究 固体表面的性质与适当的集群模型。等 模型对于阐明表面化学特别有用，因为它们 使解释和预测分子化学的理论 适用于发生在凝聚态物质表面的过程。

Professor Kenneth D. Jordan at the Department of Chemistry, University of Pittsburgh, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for studies related to the electronic and geometric structure of molecular systems. His work under this grant is, primarily, in three areas. The first research area concerns the thermodynamic properties of modest size clusters. This work involves accurate quantum chemical determination of the total interaction energy for various cluster geometries followed by simulation of the dynamics of motion on the energy surfaces. The second area concerns the study of reactions on a Si surface. For this work, finite clusters are being used to model the motion and reaction of adsorbates on and with the surface. Finally, research is being carried out to validate and to extend various theoretical methods which are used for the study of larger molecules and clusters. Theoretical electronic structure methods have been firmly established and are regularly applied at two extremes; at one extreme are small systems composed of only a few atoms and at the other extreme are crystalline solids. The work under this grant deals with the intermediate case of clusters which are being studied for two scientific purposes. The first reason is to examine the properties of matter in the intermediate state between the extremes; this state is especially important because it has properties which are fundamentally different from those at the extremes. The work under this grant is helping to explore these fascinating and potentially useful cluster properties. The second reason is to study the properties of the surfaces of solids with suitable cluster models. Such models are especially useful to elucidate surface chemistry because they enable theory which explains and predicts chemistry in molecules to be applied to processes which occur at the surfaces of condensed matter.