THEORETICAL INVESTIGATION ON THE CHANGES OF SHAPE APPEARING IN ELECTRONICALLY EXCITED MOLECULES - STUDY OF THEIR ROLE IN REACTION MECHANISM.
Abstract
The report presents a brief summary of a project primarily concerned with the geometry of polyatomic molecules in their ground and their excited states. An essential part of the project was the calculation of potential curves and surfaces, and an investigation of the adequacy of various methods for achieving this end. On the basis of the resulting surfaces, spectroscopic and chemical properties of the systems studied were investigated. A side aspect of the work was a study of the charge density distributions. The wave functions obtained for a series of the radicals have also been used to compute quantities related to esr spectroscopy. Two distinct lines of approach were followed: semiempirical methods were used dealing with large systems, or in exploratory studies of small molecules. The report deals successively with these two types of procedures. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 15, 1969
- Accession Number
- AD0693880
Entities
People
- Louis Burnelle
Organizations
- New York University