Abstract
The electron density and quadrupole coupling constants of molecules containing Sb are analysed. The NQCC for antimony, calculated using the extended basis 6-311G** are much lower than the experimental data, while the use of the small 3-21G* basis led to NQCC closer to the experimental ones.
| Original language | English |
|---|---|
| Pages (from-to) | 276-280 |
| Number of pages | 5 |
| Journal | Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences |
| Volume | 55 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - 1 Jan 2000 |
Keywords
- Antimony Compounds
- DFT
- Isomeric Mössbauer Shifts
- QCC
ASJC Scopus subject areas
- Mathematical Physics
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Fingerprint Dive into the research topics of 'Quadrupole coupling constants and Mössbauer isomeric shifts in antimony compounds within Gaussian 98'. Together they form a unique fingerprint.
Cite this
Poleshchuk, O. K., & Latosińska, J. N. (2000). Quadrupole coupling constants and Mössbauer isomeric shifts in antimony compounds within Gaussian 98. Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, 55(1-2), 276-280. https://doi.org/10.1515/zna-2000-1-249