Dissolution of a base (RbOH) by water clusters

The Journal of Chemical Physics
Srinivas OddeKwang S Kim

Abstract

Density functional and ab intio calculations are employed in order to understand the base dissociation of rubidium hydroxide by water molecules. The hydrated structures, stabilities, thermodynamic quantities, dissociation energies, infrared spectra, and electronic properties of RbOH(H2O)(n = 0-5) are investigated. With the successive addition of water molecules to RbOH, the Rb-OH bond lengthens significantly from 2.45 angstroms for n = 0 to 3.06 angstroms for n = 5. It is interesting to note that four water molecules are needed for the stable dissociation of RbOH (as an almost dissociate conformation) and five water molecules are needed for the complete dissociation without any Rb-OH stretch mode, in contrast to the same group base of CsOH which requires only three water molecules for an almost dissociate conformation and four water molecules for the complete dissociation.

References

Jul 21, 2004·The Journal of Chemical Physics·Srinivas OddeByung Jin Mhin

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Citations

May 22, 2013·The Journal of Physical Chemistry. a·Iván Cabanillas-VidosaCarlos J Cobos
Jan 21, 2006·The Journal of Chemical Physics·Adriana C OlletaKwang S Kim
Jan 26, 2011·The Journal of Chemical Physics·Akihito KoizumiMasanori Tachikawa
Sep 17, 2005·The Journal of Chemical Physics·Anupriya VeermanKwang S Kim
Jun 19, 2009·The Journal of Physical Chemistry. a·Hahn Kim, Han Myoung Lee
Feb 24, 2006·The Journal of Physical Chemistry. B·Nongmaithem Jiten SinghKwang S Kim
Nov 10, 2006·The Journal of Physical Chemistry. a·Anupriya KumarKwang S Kim

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