mirage

Electronic Theses and Dissertations

DSpace/Manakin Repository

 

Show simple item record

dc.contributor.advisor Halim, Dr. Marlin
dc.contributor.advisor Tinnacher, Dr. Ruth
dc.creator Alayoglu, Pinar Damla
dc.date 2018-08-01
dc.date.accessioned 2018-08-29T18:46:22Z
dc.date.available 2018-08-29T18:46:22Z
dc.date.issued 2018-08-29
dc.identifier.uri http://hdl.handle.net/10211.3/205868
dc.description.abstract This work focuses on a series of geometry optimization calculations that yielded the structure of the hydrated Cerium (Ce-) and Thorium (Th-) clusters in water, as well as Thorium-Thorium-Arsenic complex (Vilanova et al., 2017). To achieve the optimum geometries for these structures, various basis set (SVP, maSVP, TZVP) comparison calculations were run. Furthermore, the effect of employing different approximations (PBE, PBEO) on exchange-correlations in the Density Functional Theory (DFT) calculations was investigated. For the Th- and Ce- complexes, the number of hydrogen bonding for the water clusters was computed and the findings were summarized. Finally, the structures obtained from the geometry optimization calculations for the Th–Arsenic inorganic compounds were proven to be an excellent match with the crystal structures obtained from the X-ray crystallographic analysis. en_US
dc.language English en_US
dc.subject Thorium en_US
dc.title Quantum Chemical Studies of Tetravalent Cerium and Thorium Aqua Complexes and Thorium Organometallic Complexes en_US
dc.type Thesis en_US
dc.contributor.primaryAdvisor Huang, Dr. Patrick
thesis.degree.name Master of Science in Chemistry en_US


Files in this item

Icon
Icon

This item appears in the following Collection(s)

Show simple item record

Search DSpace


My Account

RSS Feeds