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Memorial University - Electronic Theses and Dissertations 4
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Document Description
TitleQuantum chemistry and raman spectroscopy studies of anion hydration
AuthorCraig, J. D. C., 1961-
DescriptionThesis (M.Sc.)--Memorial University of Newfoundland, 2000. Chemistry
Paginationx, 112 leaves.
SubjectAnions--Spectra; Electrolyte solutions;
Degree GrantorMemorial University of Newfoundland. Dept. of Chemistry
NotesBibliography: leaves 100-105
AbstractThe low frequency vibrational spectra of aqueous halides and selected pseudohalides are interpreted in terms of interactions between the anions and the water. A weak band in the isotropic Raman spectrum at ca. 200 cm-1 originates with the symmetric stretching mode of the A- ···HOH species. This assignment is based on experimental studies of aqueous anions in H2O, D2O and H218O and calculations using a model two body harmonic oscillator comprising one water molecule and the anion. The model is shown to be consistent with quantum mechanics and ab initio molecular orbital calculations. The integrity of the model is reaffirmed at high levels of theory and the inclusion of electron correlation in the calculations. An octahedral structure is proposed to reconcile evidence of larger complexes with the observation of only one hydrogen bond on the picosecond time scale of the Raman measurement. It is conjectured that the dynamics of the A - ···HOH vibration is influenced by neighbouring molecules.
FormatImage/jpeg; Application/pdf
SourcePaper copy kept in the Centre for Newfoundland Studies, Memorial University Libraries
Local Identifiera1493430
RightsThe author retains copyright ownership and moral rights in this thesis. Neither the thesis nor substantial extracts from it may be printed or otherwise reproduced without the author's permission.
CollectionElectronic Theses and Dissertations
Scanning StatusCompleted
PDF File(10.61 MB) --
CONTENTdm file name3582.cpd