Influence of spin-orbit coupling on solid-state NMR parameters
<p>Nuclear magnetic resonance is a widely utilised spectroscopic technique for the structural determination of molecules and solids. The development of density functional theory methods have allowed for the computation of many nuclear magnetic resonance parameters, supporting experimental stud...
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| Format: | Thesis |
| Language: | English |
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2023
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| _version_ | 1826315186949062656 |
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| author | Dean, A |
| author2 | Yates, J |
| author_facet | Yates, J Dean, A |
| author_sort | Dean, A |
| collection | OXFORD |
| description | <p>Nuclear magnetic resonance is a widely utilised spectroscopic technique for the structural determination of molecules and solids. The development of density functional theory methods have allowed for the computation of many nuclear magnetic resonance parameters, supporting experimental studies. Heavy atoms introduce additional difficulties, that currently, are typically ignored. They require a fully relativistic treatment to include the effects of spin-orbit coupling, which ultimately dictates the magnetic response of nearby light nuclei.</p>
<p>In this thesis, we develop the theory to accommodate the prediction of nuclear magnetic resonance properties in the solid-state, with the inclusion of spin-orbit coupling. We develop the planewave pseudopotential method, in its application to density functional theory, to account for relativistic effects. This involves the extension of the projector augmented-wave method for two-component spinor wavefunctions, and its gauge-including counterpart. This allows for the investigation of the electric field gradient and magnetic shielding parameters of inorganic compounds and molecular crystals.</p> |
| first_indexed | 2024-03-07T08:29:59Z |
| format | Thesis |
| id | oxford-uuid:f5bbb3e5-af1e-49b5-ab4b-926405d31635 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-12-09T03:19:42Z |
| publishDate | 2023 |
| record_format | dspace |
| spelling | oxford-uuid:f5bbb3e5-af1e-49b5-ab4b-926405d316352024-11-04T09:05:41ZInfluence of spin-orbit coupling on solid-state NMR parametersThesishttp://purl.org/coar/resource_type/c_db06uuid:f5bbb3e5-af1e-49b5-ab4b-926405d31635Density functional theorySpecial relativityNuclear magnetic resonanceEnglishHyrax Deposit2023Dean, AYates, J<p>Nuclear magnetic resonance is a widely utilised spectroscopic technique for the structural determination of molecules and solids. The development of density functional theory methods have allowed for the computation of many nuclear magnetic resonance parameters, supporting experimental studies. Heavy atoms introduce additional difficulties, that currently, are typically ignored. They require a fully relativistic treatment to include the effects of spin-orbit coupling, which ultimately dictates the magnetic response of nearby light nuclei.</p> <p>In this thesis, we develop the theory to accommodate the prediction of nuclear magnetic resonance properties in the solid-state, with the inclusion of spin-orbit coupling. We develop the planewave pseudopotential method, in its application to density functional theory, to account for relativistic effects. This involves the extension of the projector augmented-wave method for two-component spinor wavefunctions, and its gauge-including counterpart. This allows for the investigation of the electric field gradient and magnetic shielding parameters of inorganic compounds and molecular crystals.</p> |
| spellingShingle | Density functional theory Special relativity Nuclear magnetic resonance Dean, A Influence of spin-orbit coupling on solid-state NMR parameters |
| title | Influence of spin-orbit coupling on solid-state NMR parameters |
| title_full | Influence of spin-orbit coupling on solid-state NMR parameters |
| title_fullStr | Influence of spin-orbit coupling on solid-state NMR parameters |
| title_full_unstemmed | Influence of spin-orbit coupling on solid-state NMR parameters |
| title_short | Influence of spin-orbit coupling on solid-state NMR parameters |
| title_sort | influence of spin orbit coupling on solid state nmr parameters |
| topic | Density functional theory Special relativity Nuclear magnetic resonance |
| work_keys_str_mv | AT deana influenceofspinorbitcouplingonsolidstatenmrparameters |