Computed lifetimes of metastable states of CO2+.
Highly correlated internally contracted multireference configuration interaction wave functions are used to calculate the potential energy and spin-orbit coupling functions for the lowest electronic states of CO2+ dication. Using these functions, the positions and lifetimes of the corresponding vibronic states are evaluated by means of log-phase-amplitude, stabilization, and complex-scaling methods within the framework of a multichannel Schrodinger analysis. For the first time in the literature, the calculated lifetimes are in good agreement with the experiment, thereby proving the reliability of the predicted characteristics and adequacy of the used theory for a theoretical study of other molecular dications.
Sedivcová
T
T
Department of Molecular Modeling, Center for Biomolecules and Complex Molecular Systems, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo námesti 2, 166 10 Prague 6, Czech Republic.
Zdánská
P R
PR
Spirko
V
V
Fiser
J
J
D002248:Carbon Monoxide / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods*; D015233:Models, Statistical; D008962:Models, Theoretical; D012984:Software; D013816:Thermodynamics; D013997:Time Factors
D002248:Carbon Monoxide