A Monte Carlo study of symmetry breaking of I3− in aqueous solution using a multistate diabatic Hamiltonian
A model for the description of the electronic ground state of the triiodide ion in solution is developed. It is based on the “diatomics in molecules” technique and is parametrized from experimental data. The solvent molecules are treated by classical intermolecular potentials. The solvent–ion intera...
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| Veröffentlicht in: | The Journal of chemical physics 2001-01, Vol.114 (1), p.367-376 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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