CAREER: Theoretical Studies of Bond-Breaking, Diradicals, and Nondynamical Correlation

职业：断键、双自由基和非动力学相关的理论研究

• 批准号: 0094088
• 负责人: Charles Sherrill
• 金额: $ 45万
• 依托单位: Georgia Tech Research Corporation
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-05-01 至 2007-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0094088&HistoricalAwards=false
• 关键词: CAREER; Theoretical; Studies; Bond; Breaking

C. David Sherrill of Georgia Tech is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop electronic structure algorithms that will be applicable to diradical-forming reactions such as Bergman and Diels-Alder reactions. These new methods will allow study of the competition between concerted and stepwise mechanisms in prototype organic reactions. As part of his education plan, Sherrill will enhance the presentation of quantum mechanics in various courses through diverse learning environments, emphasizing visual and interactive components as well as web-based resources.Despite the enormous success of electronic structure theory in providing accurate structures and molecular properties for large molecules, many crucial areas of chemistry remain beyond the reach of these methods. In particular, the theoretical description of bond-breaking processes remains a challenge, and this research program will address this inadequacy. Although quantum mechanics is often considered esoteric and difficult, its growing importance in areas such as molecular-scale materials design and electronic devices requires that this subject be made more readily accessible to students.

C.格鲁吉亚理工学院的大卫谢里尔得到了理论和计算化学项目的职业资助，用于开发适用于Bergman和Diels-Alder反应等双自由基形成反应的电子结构算法。 这些新方法将允许研究原型有机反应中协调机制和分步机制之间的竞争。 作为他的教育计划的一部分，谢里尔将通过多样化的学习环境，加强量子力学在各种课程中的介绍，强调视觉和互动组件以及基于网络的资源。尽管电子结构理论在提供大分子的精确结构和分子性质方面取得了巨大的成功，但化学的许多关键领域仍然超出了这些方法的范围。 特别是，键断裂过程的理论描述仍然是一个挑战，这项研究计划将解决这一不足。虽然量子力学通常被认为是深奥和困难的，但它在分子尺度材料设计和电子设备等领域的重要性日益增加，这要求学生更容易接触到这门学科。