Molecular Electronic Structure Theory: Methods and Applications

H教授F. Schaefer在格鲁吉亚大学的理论和计算化学计划的支持下，继续他对分子及其反应的电子结构的研究。 薛定谔方程近似解的新方法的测试和校准将以高阶电子相关为重点进行。 这些方法和现有方法在相关化学问题中的应用将包括离子-分子反应和高度应变的有机物种。分子物种的第一性原理描述始于对适当的电子能量表面的理论检验。 这种描述原子和分子相互作用的基本方式的势能面，甚至对化学反应如何发生的定性理解都至关重要。 探索各种典型的化学问题可能会导致完整的计算机建模的整个类的重要反应。

Professor H. F. Schaefer at the University of Georgia is supported by the Theoretical and Computational Chemistry Program to continue his investigations of the electronic structure of molecules and their reactions. Testing and calibration of new methods for the approximate solution of Schrodinger's equation will proceed with an emphasis on high-order electron correlation. Applications of these and existing methods to relevant chemical problems will include ion-molecule reactions and highly strained organic species.The first principles description of molecular species begins with a theoretical examination of the appropriate electronic energy surface(s). Such potential energy surfaces, which describe the fundamental manner in which atoms and molecules interact, are critical to even a qualitative understanding of how chemical reactions occur. Exploration of a variety of prototypical chemical problems may lead to the complete computer modeling of entire classes of important reactions.