Molecular Electronic Structure Theory: Methods and Applications

佐治亚大学的亨利·F·谢弗三世得到了理论和计算化学项目的支持，继续他在计算化学方法论和应用方面的研究。将开展量子力学薛定谔方程近似解的新方法的开发、测试和校准。这些和其他方法学成果将被用来探索各种重要的典型化学问题。长期项目集中于以下主题：(1)多参考耦合团簇理论，(2)从气相到微溶剂化和溶液相现象的SN2反应范式，以及(3)化学计量比控制的光电材料化学气相沉积前驱体的理论设计。预计结果将使人们能够对原子和分子相互作用和反应的基本方式有新的理解。分子物种的第一原理描述始于对适当的电子能面的理论研究(S)。这种势能面甚至对于定性地理解化学反应是如何发生的都是至关重要的。对各种典型化学反应系统的探索最终可能使对整类重要化学问题进行完整的计算机模拟成为可能。

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.