Molecular Electronic Structure Theory: Methods and Applications

亨利F.格鲁吉亚大学的Schaefer III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和应用方面的研究。 将开发、测试和校准量子力学薛定谔方程近似解的新方法。 这些和其他方法的成果将被用来探索各种重要的原型化学问题。长期项目集中在以下主题：（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反应范例，以及（3）化学计量控制的光电材料化学气相沉积前体的理论设计。 预计结果将使人们对原子和分子相互作用和反应的基本方式有新的理解。分子种类的第一性原理描述始于对适当的电子能量表面的理论检查。 这样的势能面对于定性地理解化学反应是如何发生的至关重要。 对各种原型化学反应系统的探索最终可能使对整个重要化学问题的完整计算机建模成为可能。

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.