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

乔治亚理工学院的C. David Sherrill得到了理论与计算化学项目的CAREER基金的支持，他开发的电子结构算法将适用于双自由基形成反应，如Bergman反应和Diels-Alder反应。这些新方法将允许在原型有机反应中研究协调机制和逐步机制之间的竞争。作为他教育计划的一部分，Sherrill将通过不同的学习环境在不同的课程中加强量子力学的展示，强调视觉和交互式组件以及基于网络的资源。尽管电子结构理论在为大分子提供精确的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，bond-breaking过程的理论描述仍然是一个挑战，本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难懂的，但它在诸如分子尺度材料设计和电子器件等领域的重要性日益增加，这要求学生更容易地了解这门学科。

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.