Hydration Energies of Divalent Beryllium and Magnesium Ions: An ab Initio Molecular Orbital Study
โ Scribed by Markham, George D.; Glusker, Jenny P.; Bock, Cindy L.; Trachtman, Mendel; Bock, Charles W.
- Book ID
- 111890769
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 393 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-3654
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๐ SIMILAR VOLUMES
The conformational characteristics of allylamine were investigated by the ab initio STO-~G basis set. The results indicate that the molecule exists in a number of stable conformations through rotations about the CC-NH and CC-CN bonds. The TE ( &u~-CCNLP, LP representing lone-pair electrons, and ecli
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