Theoretical study of the CS2+ dication.
The potential energy and spin-orbit coupling functions of 11 lowest electronic states of CS(2+) dication have been calculated using internally contracted multireference configuration method. Using these functions, the positions and widths of the corresponding vibronic levels have been evaluated by means of the stabilization and log-phase-amplitude methods. The states governing the second step in the sequential pathway CS2(3+)-->S++CS2+-->S++C++S+ of the overall three-body Coulomb explosion of CS(2)3+ have been determined.
Sedivcová
T
T
Department of Molecular Modeling, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague 6, Czech Republic.
Spirko
V
V
Fiser
J
J
D017554:Carbon Compounds, Inorganic / Q000737:chemistry*; D002413:Cations, Divalent / Q000737:chemistry; D013057:Spectrum Analysis; D013455:Sulfur / Q000737:chemistry*; D014732:Vibration
D017554:Carbon Compounds, Inorganic; D002413:Cations, Divalent; D013455:Sulfur