Electronic Theory of Simple Chemical Reactions

简单化学反应的电子理论

• 批准号: 9216754
• 负责人: Henry Schaefer III
• 金额: $ 45.87万
• 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: 1992
• 资助国家: 美国
• 起止时间: 1992-12-01 至 1996-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9216754&HistoricalAwards=false
• 关键词: Electronic; Theory; Simple; Chemical; Reactions

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.

化学系理论和计算化学计划中的这个项目涉及计算量子化学中两个截然不同但相关的进展。第一个是对基于自然轨道的构型相互作用方法的推广、测试和校准。二是应用理论方法回答了一些重要的分子结构问题。正在研究的体系包括氨二聚体、三原子卤素自由基、环烯(一个七角形周围有七个六边形的碳氢化合物)和环烷基阳离子。现代高速计算机可以用来计算分子的形状和能量，包括那些尚未合成的分子。在这项研究中，进行这些计算的计算机方法不仅是先进的，而且它们也被应用于奇异分子的研究，例如由三个氯原子组成的分子，而不是像更常见的氯分子那样由两个原子形成的分子。