Ab initio MO study on the structures of OH−(H2O)n in the gas phase
✍ Scribed by M Masamura
- Book ID
- 114143765
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 114 KB
- Volume
- 498
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
than the C-O bond length of CH O in the gas phase by 0.044 A at the 3 MP2raug-cc-pVDZ level of theory. The structure of the CH S y moiety in
## Abstract This article describes an __ab initio__ investigation on the potential surfaces for one of the simplest hydrogen atom abstraction reactions, that is, HO + H~2~O ↔ H~2~O + OH. In accord with the findings in the previously reported theoretical investigations, two types of the hydrogen‐bon
Ab initio techniques inclusive of electron correlation (MP2) are used to study the gas-phase dimerization of water tetramers (T) into octamers (0), which is relevant to a model for the specific heat of liquid water. The T species has one basic structure, whereas three different conformations for the