Ab initio study of low pH vanadium (V)

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dc.contributor.advisor Pye, Cory C.
dc.creator Zhang, Yaoting
dc.date.accessioned 2013-02-06T15:33:32Z
dc.date.available 2013-02-06T15:33:32Z
dc.date.issued 2012
dc.identifier.other QD181 V2 Z48 2012
dc.identifier.uri http://library2.smu.ca/xmlui/handle/01/24824
dc.description vi, 137 leaves : ill. (chiefly col.) ; 29 cm. en_CA
dc.description Includes abstract and appendix.
dc.description Includes bibliographical references (leaves 98-100).
dc.description.abstract The aqueous chemistry of the low pH vanadium (V) species is complex. These low concentration species of vanadium (V) cannot be studied by conventional experimental methods to obtain the important structural information of vanadium compounds. This project studied three compounds of vanadium (V): VO[subscript 2][superscript +] , H[subscript 3]VO[subscript 4] and H[subscript 2]VO[subscript 4][superscript -] using ab initio computational methods (HF, MP2, B3LYP, CCSD(T) and CPMD). The geometries of hydrated (up to six water molecules) VO[subscript 2][superscript +], H[subscript 3]VO[subscript 4] and H[subscript 2]VO[subscript 4][superscript -] were calculated using the ab initio methods. The effects of hydration on the bond lengths and vibrational frequencies of these compounds were established. The coordination of water molecules weakened the bonds and decreased their corresponding vibrational frequencies. The hydrogen bonded water molecules strengthened the bonds and increased their corresponding vibrational frequencies. The mechanism of the conversion of H[subscript 2]VO[subscript 4][superscript -] to VO[subscript 2][superscript +] was studied. The complete hydration of H[subscript 2]VO[subscript 4][superscript -] increased the coordination number to five and the double protonation of its hydroxo ligands produced the VO[subscript 2][superscript +]. en_CA
dc.language.iso en en_CA
dc.publisher Halifax, N.S. : Saint Mary's University en_CA
dc.subject.lcc QD181.V2
dc.subject.lcsh Vanadium
dc.subject.lcsh Vanadium compounds
dc.subject.lcsh Vanadates
dc.title Ab initio study of low pH vanadium (V) en_CA
dc.type Text en_CA
thesis.degree.name Master of Science in Applied Science
thesis.degree.level Masters
thesis.degree.discipline Chemistry
thesis.degree.grantor Saint Mary's University (Halifax, N.S.)


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