Comment on “H3O+ and OH−, the real ions in aqueous acids and bases”
✍ Scribed by Paul A. Giguère
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 247 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0301-0104
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📜 SIMILAR VOLUMES
Structures of the H,O+-OHion pair surrounded by up to three water molecules have been studied. Since the ion-pair structure is always above the corresponding neutral water structure, a constrained geometry optimization is needed. The energy difference between the ion-pair structure and the neutral w
## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistries—HF, MP2, and several density functionals paired with the 6‐3