Electronic Theory of Simple Chemical Reactions

这个理论与计算化学的项目 化学系的计划涉及两个不同的，但 计算量子化学的相关进展。 第一 是一个扩展，测试和校准， 基于自然轨道的构型相互作用方法。 二是理论方法的应用， 回答了一些重要的分子结构问题。 正在研究的系统包括氨二聚体，三原子 卤素自由基，环（具有七个六边形的烃 围绕七边形）和环卡宾基阳离子。 %%% 现代高速计算机可以用来计算形状 和分子的能量，包括那些没有 还没有被合成。 在这项研究中， 进行这些计算的方法是先进的，但 它们也被用于研究外来分子 例如由三个氯原子而不是两个氯原子形成的 我们更熟悉的氯分子。

This project in the Theoretical and Computational Chemistry Program of the Division of Chemistry involves two distinct but related advances in computational quantum chemistry. The first is the extension, testing, and calibration of a configuration-interaction method based on natural orbitals. The second is the application of the theoretical methods to answer a number of important molecular structural questions. The systems being studied include the ammonia dimer, triatomic halogen radicals, circulenes (hydrocarbons with seven hexagons surrounding a heptagon), and the cyclocarbinyl cation. %%% Modern high-speed computers can be used to calculate the shapes and energies of molecules, including those which have not as yet been synthesized. In this study not only are the computer methods for carrying out these calculations being advanced, but they are also being applied to the study of exotic molecules such as that formed by three chlorine atoms rather than by two atoms as in the more familiar chlorine molecule.