Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study
Structural and dynamical properties of the Tl(I) ion in dilute aqueous solution have been investigated by ab initio quantum mechanics in combination with molecular mechanics. The first shell plus a part of the second shell were treated by quantum mechanics at Hartree-Fock level, the rest of the syst...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 28(2007), 6 vom: 30. Apr., Seite 1006-16 |
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| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2007
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |