Atom-In-Molecule Models for Electronic Spectra of Diatomic Molecules

在化学学部物理化学项目中，麻省理工学院的Robert Field教授将研究各种双原子金属卤化物、氢化物、氧化物和二聚体的高分辨率电子能谱，以测试原子-分子电子结构模型。这些模型使用原子数据来解释、预测双原子分子的各种特性，并将其相互关联，从而提供见解并识别不同可观测值之间的关系。这些模型确定了可以进一步测试它们的关键实验，并有助于深入了解更复杂的分子系统。从原子到双原子和更大更重的分子，电子能谱变得越来越复杂。电子光谱的揭示提供了有关原子和分子基本结构的信息，因此详细了解这些光谱是很有必要的。目前的项目将有助于理解双原子分子的结构，并将为理解更复杂的分子系统提供一个极好的框架。

In this project in the Physical Chemistry Program of the Chemistry Division, Professor Robert Field of the Massachusetts Institute of Technology will study the high resolution electronic spectroscopy of various diatomic metal halides, hydrides, oxides and dimers in order to test atom-in-molecule electronic structure models. These models use atomic data to interpret, predict, and interrelate diverse properties of diatomic molecules, affording insight and identifying relationships between disparate observables. These models identify key experiments which can further test them and help provide insight into understanding more complex molecular systems. %%% In going from atoms to diatomic and larger and heavier molecules, the electronic spectra become more and more complex. The unravelling of electronic spectra provides information about the fundamental structure of the atoms and molecules, and therefore it is desirable to understand these spectra in detail. The current project will aid in the understanding of the structure of diatomic molecules and will provide an excellent framework for understanding more complex molecular systems.