Quantum mechanical contributions to the structure of liquid water
โ Scribed by Robert A. Kuharski; Peter J. Rossky
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 475 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
## Abstract Classical molecular dynamics (MD) and combined quantum mechanical/molecular mechanical (QM/MM) MD simulations have been performed to investigate the structural and dynamical properties of the Tl(III) ion in water. A sixโcoordinate hydration structure with a maximum probability of the Tl
## Abstract 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 HartreeโFock level, the