Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH\(_2\), NHD and ND\(_2\)
Please always quote using this URN: urn:nbn:de:bvb:20-opus-58941
- Vibronically averaged values for K =0 and K = 1 bending levels in the energy range between 0 and 25 000 cm\(^{-1}\) are computed for the \(^{14}\)N, H, and D atoms in NH\(_2\), NHD, and ND\(_2\) The pure ab initio electronic potentials, as well as those derived by fitting of experimentally observed band positions are employed. Effects of vibronic coupling and local perturbations of close-lying levels belanging to different electronic states are discussed.
| Author: | M. Peric, Bernd Engels |
|---|---|
| URN: | urn:nbn:de:bvb:20-opus-58941 |
| Document Type: | Journal article |
| Faculties: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |
| Language: | English |
| Year of Completion: | 1992 |
| Source: | In: The journal of chemical physics (1992) 97, 4996-5006. |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| GND Keyword: | Organische Chemie |
| Release Date: | 2011/10/20 |
| Licence (German): |  Deutsches Urheberrecht |