The potential energy and spin-orbit coupling functions of 11 lowest electronic states of CS2+ 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 CS23+-> S++CS2+-> S++C++S+ of the overall three-body Coulomb explosion of CS23+ have been determined.
Theoretical study of the CS2+ dication / T. Sedivcova, V. Spirko, J. Fiser. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 125:16(2006), pp. 164308.164308-1-164308.164308-5. [10.1063/1.2358982]
Theoretical study of the CS2+ dication
T. Sedivcova;
2006
Abstract
The potential energy and spin-orbit coupling functions of 11 lowest electronic states of CS2+ 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 CS23+-> S++CS2+-> S++C++S+ of the overall three-body Coulomb explosion of CS23+ have been determined.
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