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Theoretical Investigation on the Changes of Shape Appearing in Electronically Excited Molecules - Study of Their Role in Reaction Mechanism

机译:电子激发分子中形状变化的理论研究 - 反应机理中作用的研究

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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)

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