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 Title: Ab initio study of H, J, I, I' AND I"3IIu superexcited states of O2 Author(s): Vazquez, Gabriel J. Contributor(s): Lefebvre-Brion, H.; Liebermann, Hans P. Subject(s): Rydberg Atoms and Molecules Abstract: In this presentation we report progress in the computation of superexcited states of O$_2$, namely, of bound $^3Pi_u$ Rydberg states of the neutral molecule converging to the a$^4Pi_u$ state of O$_2^+$. Up to twenty $^3Pi_u$ potential energy curves were computed. The MRD--CI package together with the cc--pV4Z basis set augmented with seven diffuse functions of $s$, $p$ and $d$ type on each atom were employed. This study was prompted by the demand of potential curves to try to understand the mechanism of the neutral dissociation of O$_2$ above the first ionization limit (IP$=12.07$,eV) where there exists a competition between autoionization and predissociation. This undertaking focuses on the computation of the I, I$^{prime}$ and I$^{primeprime 3}Pi_u$ states that have been postulated as involved in the neutral dissociation of O$_2$ in the 865--790,AA (14.33--15.69,eV) energy region. Issue Date: 23-Jun-15 Publisher: International Symposium on Molecular Spectroscopy Citation Info: ACS Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/79416 Date Available in IDEALS: 2016-01-05
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