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.

该项目在化学划分的理论和计算化学计划中涉及计算量子化学方面的两个不同但相关的进步。 第一个是基于天然轨道的配置交流方法的扩展，测试和校准。 第二个是理论方法的应用来回答许多重要的分子结构问题。 所研究的系统包括氨二聚体，三卤代卤素自由基，电路杆（围绕亨氏六六角形的碳氢化合物）和环甲曲苯式阳离子。 %% %%现代高速计算机可用于计算分子的形状和能量，包括尚未合成的分子。 在这项研究中，不仅要进行这些计算的计算机方法，而且还应用于对外来分子的研究，例如由三个氯原子而不是由两个原子形成的分子，如更熟悉的氯分子中。