Molecular Electronic Structure Theory: Methods and Applications

分子电子结构理论：方法与应用

• 批准号: 9815397
• 负责人: Henry Schaefer III
• 金额: $ 41.67万
• 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: 1998
• 资助国家: 美国
• 起止时间: 1998-12-01 至 2002-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9815397&HistoricalAwards=false
• 关键词: Molecular; Electronic; Structure; Theory; Methods

Professor H. F. Schaefer at the University of Georgia is supported by the Theoretical and Computational Chemistry Program to continue his investigations of the electronic structure of molecules and their reactions. Testing and calibration of new methods for the approximate solution of Schrodinger's equation will proceed with an emphasis on high-order electron correlation. Applications of these and existing methods to relevant chemical problems will include ion-molecule reactions and highly strained organic species.The first principles description of molecular species begins with a theoretical examination of the appropriate electronic energy surface(s). Such potential energy surfaces, which describe the fundamental manner in which atoms and molecules interact, are critical to even a qualitative understanding of how chemical reactions occur. Exploration of a variety of prototypical chemical problems may lead to the complete computer modeling of entire classes of important reactions.

佐治亚大学的H. F. Schaefer教授得到了理论和计算化学计划的支持，以继续对分子的电子结构及其反应进行研究。 新方法的测试和校准用于施罗宾格方程的近似解决方案，将继续着重于高阶电子相关性。 这些和现有方法在相关化学问题上的应用将包括离子 - 分子反应和高度应变的有机物种。分子物种的第一原理描述始于对适当的电子能表面的理论检查。 这种势能表面描述了原子和分子相互作用的基本方式，即使是对化学反应的发生的定性理解也至关重要。 探索各种原型化学问题可能会导致整个重要反应类别的完整计算机建模。