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Study of the hyperfine coupling constants of the moleculs NH<sub>2</sub>, NHD and ND<sub>2</sub>

Zitieren Sie bitte immer diese 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.zeige mehrzeige weniger

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Metadaten
Autor(en): K. Funken, Bernd Engels, S.D. Peyerimhoff, F. Grein
URN:urn:nbn:de:bvb:20-opus-58875
Dokumentart:Artikel / Aufsatz in einer Zeitschrift
Institute der Universität:Fakultät für Chemie und Pharmazie / Institut für Organische Chemie
Sprache der Veröffentlichung:Englisch
Erscheinungsjahr:1990
Originalveröffentlichung / Quelle:In: Chemical physics letters (1990) 172, 180-185.
Allgemeine fachliche Zuordnung (DDC-Klassifikation):5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Normierte Schlagworte (GND):Organische Chemie
Datum der Freischaltung:19.10.2011
Lizenz (Deutsch):License LogoDeutsches Urheberrecht