TY - JOUR
T1 - A spin-orbit interaction enhanced INDO/S-CI technique
T2 - applications to main group and transition metal heteronuclear diatomic molecules
AU - Kotzian, Manfred
AU - Rösch, Notker
AU - Pitzer, Russell M.
AU - Zerner, Michael C.
N1 - Funding Information:
This work was supportedi n part by the Deutsche Forschungsgemeinschaftth, e Fonds der Chemischen Industrie and the Bund der Freunde der TU Miinchen, and througha NATO travel grant (MCZ).
PY - 1989/8/4
Y1 - 1989/8/4
N2 - A recently reported double-group configuration interaction technique has been combined with the INDO/S method to afford a non-perturbational treatment of the spin-orbit interaction. Calculations are presented for the ground states and excited electronic states of various heteronuclear diatomic molecules. Spectroscopic data, transition energies, and spin-orbit splittings may be interpreted satisfactorly with this double-group enhanced INDO/S-CI approach. This is illustrated both for various main group diatomic molecules and for several low-lying excited states of titanium oxide.
AB - A recently reported double-group configuration interaction technique has been combined with the INDO/S method to afford a non-perturbational treatment of the spin-orbit interaction. Calculations are presented for the ground states and excited electronic states of various heteronuclear diatomic molecules. Spectroscopic data, transition energies, and spin-orbit splittings may be interpreted satisfactorly with this double-group enhanced INDO/S-CI approach. This is illustrated both for various main group diatomic molecules and for several low-lying excited states of titanium oxide.
UR - http://www.scopus.com/inward/record.url?scp=0000997873&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(89)87577-3
DO - 10.1016/0009-2614(89)87577-3
M3 - Article
AN - SCOPUS:0000997873
SN - 0009-2614
VL - 160
SP - 168
EP - 174
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 2
ER -