Theoretical Studies of the Structures of Molecular Ions
Identifieur interne : 002607 ( Main/Exploration ); précédent : 002606; suivant : 002608Theoretical Studies of the Structures of Molecular Ions
Auteurs : J. A. Pople [États-Unis]Source :
Abstract
Abstract: The prediction of the equilibrium geometries and stabilities of molecular ions is a major challenge to quantum chemistry. Although many ions are detectable by experimental techniques such as mass spectroscopy and although some information may be available on their heats of formation, experimental determination of structure is more difficult because of low concentrations and the amount of good data is relatively small. The techniques of ab initio molecular orbital theory, on the other hand, are as easily applied to ionic as neutral systems and, if they can be documented for reliability, such studies provide an independent approach to structural problems. In these lectures, the current level of development of molecular orbital theory will be described and some recent application to structural problems for small ions, particularly cations, will be reviewed.
Url:
DOI: 10.1007/978-1-4613-3664-8_17
Affiliations:
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