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

RUI：用适用于 Cs 对称分子的通用哈密顿量对硫光气的单重态-三重态谱进行计算机模拟和拟合。

• 批准号: 0612705
• 负责人: Richard Judge
• 金额: --
• 依托单位: University of Wisconsin-Parkside
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-07-01 至 2010-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0612705&HistoricalAwards=false
• 关键词: RUI; Computerized; Simulation; Fitting; Singlet

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.

在这个由化学系实验物理化学计划资助的项目中，威斯康星大学的理查德·贾奇教授和本科生将开发用于分析高分辨率电子光谱的改进的理论技术。贾奇和他的学生将把他们之前关于对称分子中单重态-三重态电子跃迁的旋转分析工作扩展到具有单一对称面的系统。将编写改进的计算机程序来模拟光谱，从而确定不对称物种在其三重激发态中的结构。新方法将首先应用于最近用光学-光学双共振法获得的高分辨率数据的硫代光气的单重态-三重态光谱。这项理论工作将建立在与肯塔基大学、阿克伦大学和加拿大布罗克大学的团队合作的基础上，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对小分子的光物理和光化学的理解，这些小分子具有基本的光谱和大气意义。这项研究还将为威斯康星大学帕克赛德分校的本科生提供出色的培训。