The energies of the hydrated I3r-ion for coordination numbers up to 4 hate been calculated with an ab initio hf0 method. The most favorable orientation is the ion-dipole one. in contrast to the H-bonded orientation for C17HaO) and F7HzO). The hydration energies cafcufa~ed in this study are in fair
Ab initio LCMO studies on the hydration of formate ion
โ Scribed by I. Lukovitz; A. Karpfen; H. Lischka; P. Schuster
- Book ID
- 107732037
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 372 KB
- Volume
- 63
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ah initio calculations are presented for the hydration eneeJ\* of the positron. Tetrahedral molecular-dipole-oriented clusters e+(H,O), are considered. In performing these calculations, the Hartree-Fock MO LCAO SCF approximation \\ith the 4-31G split-valence basis set is used. The method \kas modifi
Ah initlo calculations are reported For the systems .ti(H20)~' and Cu(H~0)z' with n up to 7. Tine cdcul2ted binding ene&s increase monotically up 10 ,I = 6, v&h equal binding energ& for IL = 6 2nd 7 foi Z& Al"'cation. AR estimate of the enihalpy of hydration of M3' \_ IS given, based on model calcuh