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Assignment of the Vibrational Spectra of Lithium Hydroxide Monohydrate, LiOH·H2O

Assignment of the Vibrational Spectra of Lithium Hydroxide Monohydrate, LiOH·H2O

Stewart F Parker, Keith Refson, Robert I Bewley, Geoffrey Dent

J Chem Phys. 2011 Feb 28;134(8):084503.

PMID: 21361547

Abstract:

The assignment of the vibrational spectra of lithium hydroxide monohydrate, LiOH·H(2)O, has been controversial for more than half-a-century. Here we show that only the combination of all three forms of vibrational spectroscopy: infrared, Raman and inelastic neutron scattering spectroscopies coupled with periodic-density functional theory calculations is able to satisfactorily assign the spectra. All previous work based on empirical criteria is, at least partially, incorrect. The librational modes of water do not follow the expected rock > wag > twist order and the calculations indicate that complete or partial deuterium substitution would not be useful in assigning the modes.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP1310663	Lithium hydroxide monohydrate		1310-66-3	Price

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