Monte Carlo simulation of the average force between two ions in a Stockmayer solvent
β Scribed by I.R. McDonald; J.C. Rasaiah
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 409 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The average force between two ions in a Stockmayer fluid has been computed as a function of interionic distance by Monte Carlo simulation. The ion-solvent energy has tiso been ulculsted for each ionic configuration.
π SIMILAR VOLUMES
In the present work we have carried out a Monte Carlo simulation of a dissociative electron transfer reaction in a polar solvent. In particular, we have chosen as a very simple model the electrochemical reduction of hydrogen fluoride to give a hydrogen atom and a fluoride anion in a dipolar solvent.
The potential enew awe of the He$\* system dissociating into &KY He+ ions is examined in terms of the electronic force exerted on esch uucIeus as a function of the internuclear separation. The results are compared with the process of bond-formation in Ii2 from fhe separated atoms.