TY - JOUR
A1 - Peric, M.
A1 - Engels, Bernd
A1 - Peyerimhoff, S.D.
T1 - Ab initio investigation of the vibronic structure of the C\(_2\)H spectrum Calculation of the hyperfine coupling constants for the three lowest lying electronic states
N2 - The hyperfine coupling constants (isotropic hfcc and four Cartesian components of the ani~ tropic tensor) are calculated for all three atoms of C\(_2\)H in its three lowest-lying electronic states at various molecu)ar geometries by means of the ab initio configuration interaction ( MRO.CI) method. The off-diagonal electronic matrix elements involving the two species ofthe A' symmetry are also computed. A diabatic transforrnation is perforrned Jeading to simple geometrical depenĀ· dences of the hyperline coupling constants.
KW - Organische Chemie
Y1 - 1991
UR - https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/5176
UR - https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-58901
ER -