Simple semiempirical potential energy surfaces for the reaction of alkali metal atoms with the bromine molecule

Potential energy surfaces for the reactions of the alkali metals M (Li, Na, K, Rb, and Cs) with Br2 are computed using a simple semiempirical procedure. The calculations show that there is a vibrational barrier between M+Br2 and M++Br2− along the Br–Br coordinate which plays an important role in the...

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Bibliographic Details
Published in:The Journal of chemical physics 1985-04, Vol.82 (7), p.3179-3190
Main Authors: GOLDFIELD, E. M, GISLASON, E. A, SABELLI, N. H
Format: Article
Language:English
Subjects:
Atomic and molecular collision processes and interactions
Atomic and molecular physics
Exact sciences and technology
Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
Physics
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Summary:Potential energy surfaces for the reactions of the alkali metals M (Li, Na, K, Rb, and Cs) with Br2 are computed using a simple semiempirical procedure. The calculations show that there is a vibrational barrier between M+Br2 and M++Br2− along the Br–Br coordinate which plays an important role in the reaction. A potential well exists for all angles of approach of the metal to the molecule; this M+Br2− species is lower in energy than any product channel. The calculated ionic/covalent coupling matrix elements between M+Br2 and M++Br2− agree well with the experimental values.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.448216