Theoretical Studies of Electronic Transitions in Interacting Molecules

理论和计算化学课程中的这个项目将研究分子间相互作用对范德华络合物性质的影响。还将应用于凝聚相体系中的溶剂效应。特别是，将发展新的理论方法来描述由于环境影响而引起的电子跃迁频率和强度的变化。该方法将基于类似于激发电子基态性质的电子气模型的物理近似，并结合了最近的路径积分方法。对范德华分子中几个实验观察到的光学跃迁的一般特征将寻求理论上的解释。

This project in the Theoretical and Computational Chemistry Program will examine the effect of intermolecular interactions on properties of van der Waals complexes. Applications will also be made to solvent effects in condensed phase systems. In particular, new theoretical methods will be developed to describe changes in electronic transition frequencies and intensities due to environmental influences. The approach will be based on physical approximations similar to those that motivate the electron gas model of electronic ground state properties, and incorporates recent path-integral methods. Theoretical explanations will be sought for several experimentally observed general features of optical transitions in van der Waals molecules.