Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method
| Author(s) | Alkan, Fahri | |
| Author(s) | Dybowski, Cecil | |
| Ordered Author | Fahri Alkan and C. Dybowski | |
| UD Author | Alkan, Fahri | en_US |
| UD Author | Dybowski, Cecil | en_US |
| Date Accessioned | 2016-04-08T15:22:53Z | |
| Date Available | 2016-04-08T15:22:53Z | |
| Copyright Date | Copyright © the Owner Societies 2015. | en_US |
| Publication Date | 2015-09-02 | |
| Description | Publisher's PDF. | en_US |
| Abstract | Cluster models are used in calculation of 207Pb NMR magnetic-shielding parameters of α-PbO, β-PbO, Pb3O4, Pb2SnO4, PbF2, PbCl2, PbBr2, PbClOH, PbBrOH, PbIOH, PbSiO3, and Pb3(PO4)2. We examine the effects of cluster size, method of termination of the cluster, charge on the cluster, introduction of exact exchange, and relativistic effects on calculation of magnetic-shielding tensors with density functional theory. Proper termination of the cluster for a network solid, including approximations such as compensation of charge by the bond-valence (BV) method, is essential to provide results that agree with experiment. The inclusion of relativistic effects at the spin–orbit level for such heavy nuclei is an essential factor in achieving agreement with experiment. | en_US |
| Department | University of Delaware. Department of Chemistry and Biochemistry. | en_US |
| Citation | Alkan, Fahri, and C. Dybowski. "Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207 Pb chemical-shift tensors using the bond-valence method." Physical Chemistry Chemical Physics 17.38 (2015): 25014-25026. | en_US |
| DOI | DOI: 10.1039/C5CP03348A | en_US |
| ISSN | 1463-9076 ; e- 1463-9084 | en_US |
| URL | http://udspace.udel.edu/handle/19716/17597 | |
| Language | en_US | en_US |
| Publisher | Royal Society of Chemistry | en_US |
| dc.rights | CC-BY 3.0 https://creativecommons.org/licenses/by-sa/3.0/us/ Authors retain copyright. | en_US |
| dc.source | Physical Chemistry Chemical Physics | en_US |
| dc.source.uri | http://pubs.rsc.org/en/journals/journalissues/cp#!recentarticles&adv | en_US |
| Title | Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORA investigation of 207Pb chemical-shift tensors using the bond-valence method | en_US |
| Type | Article | en_US |
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