Study of the hyperfine coupling constants \(^{14}\)N and \(^1\)H) of the NH\(_2\) molecule in the X\(^2\)B\(_1\) ground state and the A\(^2\)A\(_1\) excited state
Please always quote using this URN: urn:nbn:de:bvb:20-opus-58937
- The hyperfine coupling constants (hfcc) A\(_{iso}\) and A\(_{ij}\) are calculated for the atoms of NH\(_2\) in its, two lowest-lying electronk states at various molecular geometries by means of the ab initio multireference configuration interaction .method. The vibronically averaged values of the hfccs for the K = 0 and 1 levels in \(^{14}\)N \(^1\)H\(_2\) in the energy range up to 20 000 cm\(^{-1}\) are computed. Polarization elfects which determine A\(_{iso}\) as well as a simple model to describe the dipolar hfccs are discussed. All resriltsThe hyperfine coupling constants (hfcc) A\(_{iso}\) and A\(_{ij}\) are calculated for the atoms of NH\(_2\) in its, two lowest-lying electronk states at various molecular geometries by means of the ab initio multireference configuration interaction .method. The vibronically averaged values of the hfccs for the K = 0 and 1 levels in \(^{14}\)N \(^1\)H\(_2\) in the energy range up to 20 000 cm\(^{-1}\) are computed. Polarization elfects which determine A\(_{iso}\) as well as a simple model to describe the dipolar hfccs are discussed. All resrilts are in excellent agreement with experimental data.…
| Author: | Bernd Engels, M. Peric, W. Reuter, S.D. Peyerimhoff, F. Grein |
|---|---|
| URN: | urn:nbn:de:bvb:20-opus-58937 |
| 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) 96, 4526-4535. |
| 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 |