Hydration phenomena of sodium and potassium hydroxides by water molecules.
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.
Kumar
Anupriya
A
Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
Park
Mina
M
Huh
Joo Youn
JY
Lee
Han Myoung
HM
Kim
Kwang S
KS
D006878:Hydroxides / Q000737:chemistry*; D008956:Models, Chemical; D017680:Potassium Compounds / Q000737:chemistry*; D012972:Sodium Hydroxide / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D006878:Hydroxides; D017680:Potassium Compounds; D014867:Water; D012972:Sodium Hydroxide; C029943:potassium hydroxide