RUI: Computerized Simulation and Fitting of the Singlet-Triplet Spectrum of Thiophosgene with a General Hamiltonian Applicable to Molecules of Cs Symmetry.

在这个项目中，由化学系实验物理化学计划资助，威斯康星州大学的Richard Judge教授和本科生将开发用于分析高分辨率电子光谱的改进理论技术。 法官和他的学生将扩展他们以前的工作对旋转分析的单重态-三重态电子跃迁的对称分子系统与一个单一的对称平面。 将编写改进的计算机程序来模拟光谱，从而确定不对称物质在三重激发态的结构。 新方法首先将应用于硫光气的单重态-三重态光谱，最近使用光学-光学双共振方法获得了高分辨率的数据。 理论工作将建立在与肯塔基州大学、阿克伦大学和加拿大布洛克大学的合作基础上，改进后的计算机代码将与该领域的其他研究人员共享。 这项工作将提高我们的基本光谱和大气利益的小分子的光物理学和光化学的理解。这项研究还将为帕克赛德的威斯康星州大学的本科化学学生提供出色的培训。

In this project, funded by the Experimental Physical Chemistry program of the Division of Chemistry, Professor Richard Judge and undergraduates at the University of Wisconsin, Parkside will develop improved theoretical techniques for analyzing high-resolution electronic spectra. Judge and his students will extend their previous work on the rotational analysis of singlet-triplet electronic transitions in symmetric molecules to systems with a single plane of symmetry. Improved computer programs will be written to simulate the spectra, allowing the determination of the structures of asymmetric species in their triplet excited states. The new methods initially will be applied to the singlet-triplet spectrum of thiophosgene for which high-resolution data recently were obtained using optical-optical double resonance methods. The theoretical work will build on collaborations with groups at the University of Kentucky, the University of Akron, and Brock University in Canada, and the improved computer codes will be shared with other investigators in the field. This work will improve our understanding of the photophysics and photochemistry of small molecules of fundamental spectroscopic and atmospheric interest. The research also will provide excellent training for undergraduate chemistry students at the University of Wisconsin, Parkside.