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