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

University Of Wisconsin-Parkside, Kenosha WI

Investigators

Abstract

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.