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DFT Approach to the Calculation of Mössbauer Isomer Shifts.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Kurian, Reshmi Filatov, Michael |
| Copyright Year | 2008 |
| Abstract | With the help of a recently suggested computational scheme [J. Chem. Phys. 2007, 127, 084101], Mössbauer isomer shifts are calculated within the context of density functional theory, for a series of iron containing compounds. The influence of the choice of a density functional and of the truncation of a basis set on the results of calculations is analyzed. It has been observed that the hybrid density functionals, especially BH&HLYP, provide better correlation with experimental results than pure density functionals. The analysis of basis set truncation reveals that the addition (or removal) of the tightmost primitive functions to a large uncontracted basis set has only a minor influence on the calculated isomer shift values. It is observed that, with the use of a small contracted basis set, a reasonable accuracy for the calculated isomer shifts can be achieved. |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/ct700227s |
| PubMed reference number | 26620659 |
| Journal | Medline |
| Volume Number | 4 |
| Issue Number | 2 |
| Alternate Webpage(s) | https://www.rug.nl/research/portal/files/6714731/2008JChemThComputKurian.pdf |
| Alternate Webpage(s) | http://theochem.chem.rug.nl/publications/PDF/ft619.pdf |
| Alternate Webpage(s) | https://doi.org/10.1021/ct700227s |
| Journal | Journal of chemical theory and computation |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
