Ab initio study of the hydration of carbon dioxide: Additional comments based on refined calculations
✍ Scribed by Minh Tho Nguyen; Anthony F. Hegarty; Tae-Kyu Ha
- Book ID
- 119116849
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 526 KB
- Volume
- 150
- Category
- Article
- ISSN
- 0166-1280
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Ab initio LCGO calculations on [Li...OHz ]+ and [Be...OHa ] \*+ are presented. 'Ike hydration energies for the fist water molecule arecalculated to 43.6 resp. 141 kcal/mole. At the energy minima the foiIawing metal oxygen distances were obtaiqed: RciO = 1.83 i$ and RB.& = 1.56 A. In both cases the m