Semi-empirical potential energy surfaces for alkali atom-dimer exchange reactions
- 1 August 1973
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 26 (2), 267-280
- https://doi.org/10.1080/00268977300101621
Abstract
Semi-empirical potential energy surfaces are calculated for the alkali atom-dimer exchange reactions of Li and Na. The surfaces exhibit a potential well at small internuclear distances which extends into the entrance and exit valleys without an energy barrier. The alkali triatomic complex is most stable in the linear or near-linear configuration; it remains stable however over all bent configurations. In the mixed alkali triatomic complex the configuration with the lighter alkali Li in the central position is the more stable; i.e. NaLiLi is more stable than LiNaLi and NaLiNa more stable than NaNaLi. The implications of these surfaces for the reaction dynamics of the alkali atom-dimer exchange reactions are briefly considered.Keywords
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