Triple Ionization of Carbon Monoxide

Abstract

We present theoretical results on the triple ionization of carbon monoxide providing new insights for the understanding of the available experimental data on the triple ionization cross section and the fragmentation patterns of trications. A large number of electronic states are shown to contribute. These are computed by a newly implemented Green's function approach for the efficient ab initio calculation of very many triply ionized states needed in the theoretical investigations of molecular multiple ionization processes.

Metastable Triply Charged Diatomic Molecules Produced with Femtosecond Pulses

“…In these molecules removal of three electrons increases the bond order leading to weakly metastable ground states [5][6][7], but otherwise repulsive potential curves. We demonstrate the necessity of very short pulses by showing that these molecular ions are not produced when the pulse duration is increased.…”

Potential energy curves for neutral and multiply charged carbon monoxide

“…Experimental and theoretical results available on multiply charged ions have been reviewed elsewhere [9,10]. Although both mono and dications of CO have been investigated extensively [11][12][13][14][15][16][17][18], very few theoretical results are available on trication [19,20]. To the best of our knowledge, there is only one unrestricted Hartree-Fock and MP2 calculation reported for higher charged CO [8].…”

Unveiling Residual Molecular Binding in Triply Charged Hydrogen Bromide

“…Metastable dihalogen trications were also observed [6] and identified [7]. The first extensive calculation of M 3þ dissociative states was undertaken in Cederbaum's group 15 years ago for CO 3þ [8], followed by Brandauk et al [9] for N 2 3þ . They revealed the complexity of the problem due to many possible coupled final states.…”