TY  - JOUR
A1  - Engels, Bernd
A1  - Peyerimhoff, S.D.
T1  - Study of orbital transformations in configurational interaction calculation of hyperfine coupling in nitrogen and CH molecule
N2  - Multi-reference configuration interaction calculations employing various orbital transformations are undertaken to obtain the isotropic hyperfine coupling constant a\(_{iso\) in nitrogen and a\(_{iso\) (H) in the CH molecule. The natural orbital (NO) basis is found to be more effective than the simple RHF-MO basis; the most obvious is a basis of spin natural orbitals (SNO). It is found that a\(_{iso\) is approached from opposite sides in the NO and 2s shell SNO basis if the CI expansion is increased. Both results are within a few percent of the full CI Iimit for the nitrogen atorn (in the given AO basis) and the experimental value for Hin the CH radical. Various features ofthe SNO are discussed.
KW  - Organische Chemie
Y1  - 1989
UR  - https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/5165
UR  - https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-58847
ER  -