Both a new direct interaction model {DIPR model) and the polarization theory of Wolfgang et al. are shown to be consistent wivith certain experiments for the reaction Ar+ + D2 = Ar+D + D despite their radically different assumptions about the dynamics of reaction. In the last few years, detailed exp
Molecular dynamics of a model of one ion in 225 polar molecules
β Scribed by E.M. Gosling; K. Singer
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 462 KB
- Volume
- 39
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Calculations are reported which explore the effect of an ion on the arrangement and motion of the surrounding solvent molecules in a highly polar medium. It is found that the ion and its nearest neighbours arc strongly associated md this aiso applies -to a lesser extent -to groups of solvent molecules.
π SIMILAR VOLUMES
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SCF-energy partitioning for three ternary intermolecular complexes, (HF)3, Li\*(OH2)2 and F-(H2 0)2, has been performed in order to obtain more information on the nature of the non-additivities in the energies of complexes. It is found that polarization forces dominate the three-body energies in the
## A calculation of the absorption profile of a polar diatomic molecule dissolved in a non -polar solvent is presented. The agreement with experimental data suggests to consider that the dynamical state of