Study of the hyperfine coupling constants of the moleculs NH<sub>2</sub>, NHD and ND<sub>2</sub>
Please always quote using this URN: urn:nbn:de:bvb:20-opus-58875
- In the present paper we c:alculate tbe magnetic hyperfine couplina constants (hfcc) ai.ID and A11 of the ground states of the isotopes NH2, NHD and ND2 using truncated MR..CI methods. Differences from other theoretical methocls and shortoominp of the truncated Cl approach in calculating tlj10 are studied. Polarization effects wbich detennirae ailo. as weU as a simple model to describe the dipolar hfcc's, are discussed. All results are in. excellent aareement with experimental data. lt is shown that ab initio methods are able to obtain reliableIn the present paper we c:alculate tbe magnetic hyperfine couplina constants (hfcc) ai.ID and A11 of the ground states of the isotopes NH2, NHD and ND2 using truncated MR..CI methods. Differences from other theoretical methocls and shortoominp of the truncated Cl approach in calculating tlj10 are studied. Polarization effects wbich detennirae ailo. as weU as a simple model to describe the dipolar hfcc's, are discussed. All results are in. excellent aareement with experimental data. lt is shown that ab initio methods are able to obtain reliable values for otf-diaaonal values of A41 which are difficult to measure experimentaDy.…
| Author: | K. Funken, Bernd Engels, S.D. Peyerimhoff, F. Grein |
|---|---|
| URN: | urn:nbn:de:bvb:20-opus-58875 |
| Document Type: | Journal article |
| Faculties: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |
| Language: | English |
| Year of Completion: | 1990 |
| Source: | In: Chemical physics letters (1990) 172, 180-185. |
| Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
| GND Keyword: | Organische Chemie |
| Release Date: | 2011/10/19 |
| Licence (German): |  Deutsches Urheberrecht |