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Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Filatov, Michael Zou, Wenli Cremer, Dieter |
| Copyright Year | 2012 |
| Abstract | Based on the analytic derivatives formalism for the spin-free normalized elimination of the small component method, a new computational scheme for the calculation of the electric field gradient at the atomic nuclei was developed and presented. The new computational scheme was tested by the calculation of the electric field gradient at the mercury nucleus in a series of Hg-containing inorganic and organometallic compounds. The benchmark calculations demonstrate that the new formalism is capable of reproducing experimental and theoretical reference data with high accuracy. The method developed can be routinely applied to the calculation of large and very large molecules and holds considerable promise for the interpretation of the experimental data of biologically relevant compounds containing heavy elements. |
| Starting Page | 054113 |
| Ending Page | 054113 |
| Page Count | 1 |
| File Format | PDF HTM / HTML |
| DOI | 10.1063/1.4742175 |
| PubMed reference number | 22894338 |
| Journal | Medline |
| Volume Number | 137 |
| Issue Number | 5 |
| Alternate Webpage(s) | https://sites.smu.edu/dedman/catco/publications/pdf/330.EFGJChemPhys_137_054113.pdf |
| Alternate Webpage(s) | https://doi.org/10.1063/1.4742175 |
| Journal | The Journal of chemical physics |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
