TY  - JOUR
A1  - Engels, Bernd
A1  - Peric, M.
A1  - Reuter, W.
A1  - Peyerimhoff, S.D.
A1  - Grein, F.
T1  - 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
N2  - 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.
KW  - Organische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-58937
ER  - 
TY  - JOUR
A1  - Peric, M.
A1  - Engels, Bernd
T1  - Ab initio calculations of the vibronically averaged values for the hyperfine coupling constants in NH\(_2\), NHD and ND\(_2\)
N2  - 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.
KW  - Organische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-58941
ER  - 
TY  - JOUR
A1  - Peric, M.
A1  - Engels, Bernd
T1  - Ab initio calculation of the vibronically averaged hyperfine coupling constants in the 1\(^2\)Π\(_u\) electronic state of CH\(_2 ^+\)
N2  - The results of pure ab initio calculations of the hyperfine coupling constants for the 1 \(^2 \pi _u\) electronic state for various isotopomers of CHi in the energy range between 0 and 20 000 cm\(^{-1}\) are presented. Effects of vibronic and spin-orbit coupling are discussed.
KW  - Organische Chemie
Y1  - 1992
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-58951
ER  -