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.
|Titolo:||Computed lifetimes of metastable states of CO2+|
|Parole Chiave:||carbon compounds ; configuration interactions ; metastable states ; positive ions ; potential energy functions ; spin-orbit interactions ; vibronic states ; wave functions|
|Data di pubblicazione:||2006|
|Digital Object Identifier (DOI):||10.1063/1.2198835|
|Appare nelle tipologie:||01 - Articolo su periodico|