Theoretical Investigations of the Electronic Structure of Molecules

化学部的理论与计算化学项目正在支持北卡罗来纳大学教堂山分校的Robert G. Parr的一个研究项目，他在这个项目中继续他在密度泛函理论方面的工作。这项新工作继续发展了该理论在各种具有化学意义的系统中的定性应用。它还涉及与杜克大学的杨教授合作，进一步扩展他们为该理论的计算应用而开发的“分而治之”策略。密度泛函理论是一种替代常用的从头算方法来描述分子的量子化学。它可以以定性的方式使用，以允许在有限的计算需求下推导有用的相关性和概括。这项研究工作正在开发进一步的应用和技术，以扩大该方法的效用，并将其应用于目前令人困惑的化学现象。

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting a research program by Robert G. Parr at the University of North Carolina, Chapel Hill, in which he is continuing his work on density functional theory. The new work continues the development of qualitative applications of the theory to a variety of systems of chemical significance. It also involves cooperation with Professor Yang of Duke University on further extension of the "divide and conquer" strategy they have developed for computational applications of the theory. %%% Density functional theory is an alternative to the commonly used ab initio approach to the quantum chemical description of molecules. It can be used in a qualitative manner to permit the deduction of useful correlations and generalizations with limited computational requirements. This research effort is developing further applications and techniques to broaden the utility of the method and apply it to currently puzzling chemical phenomena.