Quantumchemical study of minimum-energy structures of a mercury—halogenide hexahydrate cluster: Model for ion chemisorption on a metal electrode
✍ Scribed by An. Kuznetsov; J. Reinhold; W. Lorenz
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 563 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0013-4686
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✦ Synopsis
The conversion of an adsorption complex consisting of a plane mercury atom cluster and one halogenide ion (Cl _, Br _, I -) solvated by six water molecules from a nearly symmetrically solvated state of the ion near the interface into a chemisorbed state with direct contact between mercury and halogen has been investigated by means of standard CNDO calculations connected with geometry optimization of atom positions. Two relative minima of the ground-state potential surface of the whole complex have been characterized. Chemisorption barrier and partial charge transfer to the metal for transition between the two potential minima have been examined and compared with experimental data. Some details of solvent rearrangement along the reaction path have been considered. The calculations provide likewise geometrical data of the Helmholtz double-layer. ') (kJ I$ ') Cl