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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

Authors :
Engels, Bernd
Peric, M.
Reuter, W.
Peyerimhoff, S.D.
Grein, F.
Publication Year :
1992

Abstract

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 resrilts are in excellent agreement with experimental data.

Subjects

Subjects :
ddc:540
Organische Chemie

Details

Language :
English
Database :
OpenAIRE
Accession number :
edsair.od.......713..c8c5fc832dcd9f62b21d2dfe2803fd4d