Hu. Suter et B. Engels, AN AB-INITIO DETERMINATION OF THE MAGNETIC HYPERFINE-STRUCTURE OF C-2IN THE 4 LOWEST TRIPLET-STATES, Chemical physics letters, 261(6), 1996, pp. 644-650
The magnetic hyperfine coupling constants of Ct are calculated for the
four lowest triplet states ((3) Pi(u), (3) Sigma(g)(-), (3) Sigma(u)(
+), (3) Pi(g)) using various ab initio methods. The dependence of the
hfcc's on the computational method is carefully studied to obtain an i
nsight into the applicability of approximate methods in the calculatio
n of magnetic hfcc's for larger C-n clusters. Only MRD-CI/B-K, QCISD(T
), CCSD(T) and UMP4 are able to describe hfcc's accurately for all ele
ctronic states of C-2 while more approximate approaches (e.g. DFT, UMP
2, UMP3, MRD-CI) fail in at least one state, The calculated values are
compared with experimental data, and differences between the various
electronic stales are discussed by means of orbital relaxation effects
and spin polarisation mechanisms.