Quantum chemistry and raman spectroscopy studies of anion hydration
Thesis (M.Sc.)--Memorial University of Newfoundland, 2000. Chemistry Bibliography: leaves 100-105 The 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...
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ftmemorialunivdc:oai:collections.mun.ca:theses4/3581 2023-05-15T17:23:33+02:00 Quantum chemistry and raman spectroscopy studies of anion hydration Craig, J. D. C., 1961- Memorial University of Newfoundland. Dept. of Chemistry 2000. x, 112 leaves. Image/jpeg; Application/pdf http://collections.mun.ca/cdm/ref/collection/theses4/id/3581 Eng eng Electronic Theses and Dissertations (10.61 MB) -- http://collections.mun.ca/PDFs/theses/Craig_JDC.pdf a1493430 http://collections.mun.ca/cdm/ref/collection/theses4/id/3581 The 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. Paper copy kept in the Centre for Newfoundland Studies, Memorial University Libraries Anions--Spectra Electrolyte solutions Text 2000 ftmemorialunivdc 2015-08-06T19:21:00Z Thesis (M.Sc.)--Memorial University of Newfoundland, 2000. Chemistry Bibliography: leaves 100-105 The 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. Text Newfoundland studies University of Newfoundland Memorial University of Newfoundland: Digital Archives Initiative (DAI) |
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Memorial University of Newfoundland: Digital Archives Initiative (DAI) |
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English |
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Anions--Spectra Electrolyte solutions |
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Anions--Spectra Electrolyte solutions Craig, J. D. C., 1961- Quantum chemistry and raman spectroscopy studies of anion hydration |
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Anions--Spectra Electrolyte solutions |
description |
Thesis (M.Sc.)--Memorial University of Newfoundland, 2000. Chemistry Bibliography: leaves 100-105 The 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. |
author2 |
Memorial University of Newfoundland. Dept. of Chemistry |
format |
Text |
author |
Craig, J. D. C., 1961- |
author_facet |
Craig, J. D. C., 1961- |
author_sort |
Craig, J. D. C., 1961- |
title |
Quantum chemistry and raman spectroscopy studies of anion hydration |
title_short |
Quantum chemistry and raman spectroscopy studies of anion hydration |
title_full |
Quantum chemistry and raman spectroscopy studies of anion hydration |
title_fullStr |
Quantum chemistry and raman spectroscopy studies of anion hydration |
title_full_unstemmed |
Quantum chemistry and raman spectroscopy studies of anion hydration |
title_sort |
quantum chemistry and raman spectroscopy studies of anion hydration |
publishDate |
2000 |
url |
http://collections.mun.ca/cdm/ref/collection/theses4/id/3581 |
genre |
Newfoundland studies University of Newfoundland |
genre_facet |
Newfoundland studies University of Newfoundland |
op_source |
Paper copy kept in the Centre for Newfoundland Studies, Memorial University Libraries |
op_relation |
Electronic Theses and Dissertations (10.61 MB) -- http://collections.mun.ca/PDFs/theses/Craig_JDC.pdf a1493430 http://collections.mun.ca/cdm/ref/collection/theses4/id/3581 |
op_rights |
The 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. |
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