Theoretical Studies of Electronic Transitions in Interacting Molecules

这个理论与计算化学的项目 程序将检查分子间相互作用的影响 关于货车德瓦耳斯配合物的性质。 应用将 也可用于冷凝相系统中的溶剂效应。 在 特别是，将开发新的理论方法， 描述电子跃迁频率的变化， 由于环境的影响。 该方法将基于类似的物理近似 到那些激发电子气模型的电子 基态性质，并结合最近的路径积分 方法. 将寻求几个理论解释 实验观察到的光学跃迁的一般特征 在货车范德瓦尔斯分子中。

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.