Calculation of hyperfine coupling constants : An ab initio MRD-CI study for nitrogen to analyse the effects of the basis sets and CI parameter
Please always quote using this URN: urn:nbn:de:bvb:20-opus-58784
- The hyperfine coupling constant for the nitrogen atom is evaluated by large-scale MRD-CI calculations. A detailed analysis of the charge density at the nucleus and the spin polarization in the ls and 2s shell as a function of various technical parameters is undertaken. Various (s, p) AO basis sets and the inftuence of correlation orbitals is investigated as weil as selection threshold and other properlies in CI calculations. The best value, obtained for the isotropic hyperfine coupling constant in an s, p, d basis, based on theoretical judgmentThe hyperfine coupling constant for the nitrogen atom is evaluated by large-scale MRD-CI calculations. A detailed analysis of the charge density at the nucleus and the spin polarization in the ls and 2s shell as a function of various technical parameters is undertaken. Various (s, p) AO basis sets and the inftuence of correlation orbitals is investigated as weil as selection threshold and other properlies in CI calculations. The best value, obtained for the isotropic hyperfine coupling constant in an s, p, d basis, based on theoretical judgment of' best' quantities, is 9·9 MHz compared to 10·4509 MHz.…
| Author: | Bernd Engels, S.D. Peyerimhoff, E.R. Davidson |
|---|---|
| URN: | urn:nbn:de:bvb:20-opus-58784 |
| Document Type: | Journal article |
| Faculties: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |
| Language: | English |
| Year of Completion: | 1987 |
| Source: | In: Molecular Physics (1987) 62, 109-127. |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| GND Keyword: | Organische Chemie |
| Release Date: | 2011/10/11 |
| Licence (German): |  Deutsches Urheberrecht |