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
Ab initio study of the stepwise hydration of NO+
โ Scribed by Alberte Pullman; Shoba Ranganathan
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 413 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
The stepwise heats of hydrogenation of 1 were found to be 38.1,31.8, and 28.4 kcal/mol, respectively. The unusually large heat of hydrogenation for the first double bond is attributed to the destabilizing electronic effects involving the interaction of the three double bonds of 1. 2 1 2 2 2 3 2 4 \*
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
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
A theoretical study of the changes in the charge distribution of a series of small cations due to the polarization effect of water is presented. The results, which are obtained from high-level ab initio self-consistent reaction field calculations, show the complexity of the solvent effect on the ele