Electronic Theory of Simple Chemical Reactions

简单化学反应的电子理论

• 批准号: 8718469
• 负责人: Henry Schaefer III
• 金额: $ 67.11万
• 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: 1987
• 资助国家: 美国
• 起止时间: 1987-12-01 至 1993-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8718469&HistoricalAwards=false
• 关键词: Electronic; Theory; Simple; Chemical; Reactions

This grant from the Theoretical and Computational Chemistry Program supports development of new methods for obtaining approximate solutions to the mathematical equations governing molecular electronic structure and the application of such techniques to a variety of important prototype chemical problems. Method development will focus on analytic calculation of derivatives for correlated wavefunctions, allowing for more complete characterization of potential energy surfaces. Applications will include studies of the structure and dynamics of conformers of 1,3 butadiene, the equilibrium geometry of the ammonia dimer, and reaction pathways for the formation of diketene and two closely related isomers. These studies will improve our qualitative understanding of how chemical reactions occur.

理论和计算化学计划中的这项赠款支持开发有关管理分子电子结构的数学方程的近似解决方案的开发，并将此类技术应用于各种重要的原型化学问题。 方法开发将集中于相关波形的衍生物的分析计算，从而使势能表面更完整地表征。 应用将包括研究1,3丁二烯的结构和动力学，氨二聚体的平衡几何形状以及二基烯形成和两个密切相关的异构体的反应途径。 这些研究将提高我们对化学反应的定性理解。