The Simulation and Fitting of the Rotational and Vibrational Structure of Electronic Transitions of Polyatomic Molecules for Singlet-singlet and Singlet-triplet Systems

单重态-单重态和单重态-三重态体系多原子分子电子跃迁旋转和振动结构的模拟与拟合

• 批准号: 0202681
• 负责人: Richard Judge
• 金额: $ 12.57万
• 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: 2002
• 资助国家: 美国
• 起止时间: 2002-06-01 至 2006-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0202681&HistoricalAwards=false
• 关键词: Simulation; Fitting; Rotational; Vibrational; Structure

In this project funded by the Experimental Physical Chemistry Program of the Chemistry Division, Judge will carry out research in the area of high-resolution electronic spectroscopy. Specifically, the singlet-triplet band system of selenoformaldehyde (CH2Se)will be investigated. Thiophosgene (Cl2CS) and nitrosomethane (CH3NO) will also be analyzed. Improved computer codes will be written for the simulation of spectra, for the absorption and emission that originates from an initial single vibronic level, for the calculation of Franck-Condon factors, and other features. The codes will be shared with other investigators in the field. The work will be done in collaboration with groups at the University of Kentucky, the University of Akron, and the University Claude Bernard in Lyon, France. Undergraduate students will participate in this research.This project deals with problems in the area of high-resolution molecular electronic spectroscopy. The research will be done in collaboration with groups at the University of Kentucky, the University of Akron, and the University Claude Bernard in Lyon, France. The experimental work will be accompanied by the development of computer codes specifically designed to deal with the complexity of the spectral band systems. This research will be conducted with the aid of undergraduate students. They will participate in the work done at their home institution as well as with on-site activities at the University of Kentucky. The students will gain valuable experience in modern research techniques and acquire both experimental and theoretical skills. These will be of advantage in their advanced studies, or work in industry, government laboratories or academia.

在这个由化学部实验物理化学计划资助的项目中，法官将在高分辨率电子光谱学领域进行研究。具体而言，单重态-三重态带系统的硒甲醛（CH 2 Se）将进行研究。 还将分析硫光气（Cl 2CS）和亚硝基甲烷（CH 3 NO）。改进的计算机代码将被写入光谱的模拟，吸收和发射，起源于一个初始的单振动水平，计算的弗兰克-康登因子，和其他功能。这些代码将与实地的其他调查人员共享。这项工作将与肯塔基州大学、阿克伦大学和法国里昂克劳德伯纳德大学的团队合作完成。本科生将参与这项研究。这个项目涉及高分辨率分子电子光谱学领域的问题。这项研究将与肯塔基州大学、阿克伦大学和法国里昂的克劳德·伯纳德大学的研究小组合作完成。实验工作将伴随着计算机代码的开发，这些代码专门用于处理复杂的光谱带系统。这项研究将在本科生的帮助下进行。他们将参加在他们的家乡机构所做的工作，以及在肯塔基州的大学现场活动。学生将获得现代研究技术的宝贵经验，并获得实验和理论技能。这些将有利于他们的高级研究，或在工业，政府实验室或学术界工作。