Theoretical study of three-body nonadditive interactions for the H2S-(H2O)2system
✍ Scribed by Octavio Novaro; Andrej Leś; Marcelo Galván; Guillermo Conde
- Publisher
- Springer
- Year
- 1983
- Tongue
- English
- Weight
- 844 KB
- Volume
- 64
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Structuresof (HrO), (W20), H+(HaO)zo (HW20) and H+(HrO)rr (HW21) clusters were determined by applyingtheZemer's intermediate neglect of differential overlap self-consistent field unrestricted Hat-tree-Fock (ZINDO SCF UHF) method after appropriate parametrization and yield a dodecahedral arrangement
MP2 calculations are performed on selected structures of (H,O),. A prism-like structure is predicted to be lowest in energy, but three other structures are found to lie energetically within 0.3 kcal/mol of this structure. The S, hexagonal structure is predicted to lie 0.5-1.0 kcal/mol higher in ener
## Abstract The relative importance of purely nonadditive three‐body terms in solvated systems is assessed through __ab initio__ LCAO–MO–SCF studies of hydrogen bonded structures containing two or more water molecules plus a solvate species. Among the latter the cases of Li^+^, Ca^2+^, and Mg^2+^ i