Molecular Electronic Structure Theory: Methods and Applications

分子电子结构理论：方法与应用

• 批准号: 0136186
• 负责人: Henry Schaefer III
• 金额: $ 41.7万
• 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: 2002
• 资助国家: 美国
• 起止时间: 2002-02-01 至 2005-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0136186&HistoricalAwards=false
• 关键词: Molecular; Electronic; Structure; Theory; Methods

Henry F. Schaefer III of the University of Georgia is supported by the Theoretical and Computational Chemistry Program to continue his research in computational chemistry methodology and applications. The development, testing, and calibration of new methods for the approximate solution of the quantum mechanical Schrodinger equation will be carried out. These and other methodological outcomes will be used to explore a variety of important prototypical chemical problems. The long-range projects focus on the following topics: (1) multireference coupled cluster theory, (2) the SN2 reaction paradigm from gas phase to microsolvation and solution phase phenomena, and (3) theoretical design of precursors for stoichiometry-controlled chemical vapor deposition of optoelectronic materials. Outcomes are expected to enable new understanding of the fundamental manner in which atoms and molecules interact and react. The first principles description of molecular species begins with a theoretical examination of the appropriate electronic energy surface(s). Such potential energy surfaces are critical to even qualitatively understand how chemical reactions occur. The exploration of a variety of prototypical chemical reaction systems may ultimately make possible the complete computer modeling of entire classes of important chemical problems.

佐治亚大学的亨利·F·谢弗三世得到了理论和计算化学计划的支持，以继续他在计算化学方法论和应用方面的研究。 将进行量子机械施罗丁方程的近似解的新方法的开发，测试和校准。 这些和其他方法论结果将用于探索各种重要的原型化学问题。远程项目的重点是以下主题：（1）多差耦合群集理论，（2）SN2反应范式从气相到微溶剂和溶液相位现象，以及（3）stoichiemetry计量模量化的化学液体蒸气材料的理论设计。 预期结果将使原子和分子相互作用和反应的基本方式有了新的理解。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。 这种势能表面对于甚至定性地了解化学反应的发生至关重要。 对各种典型化学反应系统的探索最终可能使整个重要化学问题类别的完整计算机建模成为可能。