Hydration phenomena of sodium and potassium hydroxides by water molecules
SCIE
SCOPUS
- Title
- Hydration phenomena of sodium and potassium hydroxides by water molecules
- Authors
- Kumar, A; Park, M; Huh, JY; Lee, HM; Kim, KS
- Date Issued
- 2006-11-16
- Publisher
- AMER CHEMICAL SOC
- Abstract
- The hydrated structures, dissociation energies, thermodynamic quantities, infrared spectra, and electronic properties of alkali-metal hydroxides (MOH, M = Na and K) hydrated by up to six water molecules [MOH(H2O)(n=1-6)], are investigated by using the density functional theory and Moller-Plesset second-order perturbation theory. Further accurate analysis based on the coupled cluster theory with singles, doubles, and perturbative triples excitations is more consistent with the MP2 results. NaOH shows a peculiar trend in dissociation: it begins to form a partially dissociated structure for n = 3, and it dissociates for n = 4 and 6, whereas it is undissociated for n = 5. However, for n = 5, the dissociated structure is nearly isoenergetic to the undissociated structure. For KOH, it begins to show partial dissociation for n = 5, and complete dissociation for n = 6.
- Keywords
- ALKALI-METAL HYDROXIDES; AB-INITIO; DISSOCIATION-ENERGIES; IONIZATION-ENERGY; GAS-PHASE; BASIS-SET; VIBRATIONAL FREQUENCIES; PERTURBATION-THEORY; MICROWAVE-SPECTRUM; INFRARED SPECTRA
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/23730
- DOI
- 10.1021/JP063726B
- ISSN
- 1089-5639
- Article Type
- Article
- Citation
- JOURNAL OF PHYSICAL CHEMISTRY A, vol. 110, no. 45, page. 12484 - 12493, 2006-11-16
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