Theoretical Studies of van der Waals Molecules

化学部的理论和计算化学项目在Szalewicz教授的指导下支持特拉华大学的工作，利用他最近开发的多电子对称适应摄动理论来获得van der Waals分子的最先进的分子间势能面。将应用于可获得实验数据但其解释可能存在争议的系统。分子间氢键的形成是许多具有重要生物学意义的分子之间或这些分子与溶剂之间相互作用的最重要但却鲜为人知的机制之一。这个项目试图对一些比较简单的系统进行高层次的检查，为对相互作用更完整的物理理解奠定基础。

The Theoretical and Computational Chemistry Program of the Chemistry Division is supporting work at the University of Delaware under the supervision of Professor Szalewicz to obtain state-of-the-art intermolecular potential energy surfaces for van der Waals molecules using his recently developed many-electron formulation of symmetry-adapted perturbation theory. Application will be made to systems for which experimental data are available but for which the interpretation may be controversial. %%% Hydrogen bond formation between molecules is one of the most important but least understood mechanisms for interaction between many molecules of biological importance or between such molecules and a solvent. This project attempts a high level examination of somewhat simpler systems to develop the basis for a more complete physical understanding of the interaction.