On the distinction between tight and loose transition states in unimolecular dissociations
โ Scribed by Karl-Michael Weitzel
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 466 KB
- Volume
- 186
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Measuring the cross-over point in breakdown diagrams for different sample temperatures provides a simple method to determine the threshold energy, E,,(J), for the unimolecular dissociation of many ions. The variation of E,(J) with the angular momentum of the molecule depends strongly on the characteristics of the potential energy surface. It is shown by comparison with available data for the dissociation of ethyl chloride and some alkane ions that this method allows one to distinguish tight from loose transition states.
๐ SIMILAR VOLUMES
The organization of a computer code to compute transition moments between states described in different orbital basis sets (a nonorthogonal transition moment) is described. The code is organized to minimize redundant work and allow efficient threshold checking. Three sample calculations are presente
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