Dissolution nature of the lithium hydroxide by water molecules.
The structures, stabilities, thermodynamic quantities, dissociation energies, infrared spectra, and electronic properties of LiOH hydrated by up to seven water molecules are investigated by using the density-functional theory and the Møller-Plesset second-order perturbation theory (MP2). Further accurate analysis based on the coupled-cluster theory with singles, doubles, and perturbative triples excitations agrees with the MP2 results. The Li-OH stretch mode significantly shifts with the increase of water molecules, and it eventually disappears upon dissociation. It is revealed that seven water molecules are needed for the stable dissociation of LiOH (as a completely dissociated conformation), in contrast to the cases of RbOH and CsOH which require four and three water molecules, respectively.
Veerman
Anupriya
A
National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.
Lee
Han Myoung
HM
Kim
Kwang S
KS
D002586:Cesium / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D004583:Electrons; D006878:Hydroxides / Q000737:chemistry; D008094:Lithium / Q000737:chemistry; D018020:Lithium Compounds / Q000737:chemistry*; D008968:Molecular Conformation; D015394:Molecular Structure; D012413:Rubidium / Q000737:chemistry; D012984:Software; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D006878:Hydroxides; D018020:Lithium Compounds; D014867:Water; D002586:Cesium; C031356:hydroxide ion; D008094:Lithium; C028467:lithium hydroxide; D012413:Rubidium