title: Hydration phenomena of sodium and potassium hydroxides by water molecules.
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(H(2)O)(n=1-6)], are investigated by using the density functional theory and Møller-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.
authors.affiliation: Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
authors.forename: Anupriya
authors.initials: A
authors.lastname: Kumar
authors.forename: Mina
authors.initials: M
authors.lastname: Park
authors.forename: Joo Youn
authors.initials: JY
authors.lastname: Huh
authors.forename: Han Myoung
authors.initials: HM
authors.lastname: Lee
authors.forename: Kwang S
authors.initials: KS
authors.lastname: Kim
mesh_terms: D006878:Hydroxides / Q000737:chemistry*; D008956:Models, Chemical; D017680:Potassium Compounds / Q000737:chemistry*; D012972:Sodium Hydroxide / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: D006878:Hydroxides; D017680:Potassium Compounds; D014867:Water; D012972:Sodium Hydroxide; C029943:potassium hydroxide