The existence of a temporary anion state of CO2 due to electron capture into the π* orbital has long been known and characterized experimentally and theoretically. Typically, the state has been characterized as being dominated by a p-wave character, which has implications for the angular distribution of the scattered electrons. Recently, we have developed a variation of the stabilization method that allows the approximate decomposition of the electronic decay width into partial widths for the different angular momentum components. This method is applied to CO2- to calculate the partial decay widths for p and f partial waves and results are compared to those of other workers. The present study uses the stabilization method in conjunction with the Equation-of-Motion Coupled-Cluster Singles and Doubles (EOM-CCSD) with a quadruple zeta basis set to calculate the complex potential energy curve of the 2Πu state of CO2-, restricting the electron at large distances from the molecule to be having either a p-like or f-like distribution.

Computational modeling of the 2Πu temporary anion of CO2 using the stabilization method

251st National Meeting (2016)

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