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.

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Author: M. Peric, Bernd Engels
Document Type:Journal article
Faculties:Fakultät für Chemie und Pharmazie / Institut für Organische Chemie
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):License LogoDeutsches Urheberrecht