Accession Number : AD0693880

Title :   THEORETICAL INVESTIGATION ON THE CHANGES OF SHAPE APPEARING IN ELECTRONICALLY EXCITED MOLECULES - STUDY OF THEIR ROLE IN REACTION MECHANISM.

Descriptive Note : Final rept. 30 Sep 65-31 Dec 68,

Corporate Author : NEW YORK UNIV N Y

Personal Author(s) : Burnelle,Louis

Report Date : 15 SEP 1969

Pagination or Media Count : 8

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)

Descriptors :   (*POLYATOMIC MOLECULES, MOLECULAR STRUCTURE), (*MOLECULAR ENERGY LEVELS, *MOLECULAR STRUCTURE), (*ANTHRACENES, MOLECULAR ENERGY LEVELS), WAVE FUNCTIONS, EXCITATION, PARAMAGNETIC RESONANCE, ELECTRON DENSITY, FREE RADICALS

Subject Categories : Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE