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 Title: RYDBERG, VALENCE AND ION-PAIR QUINTET STATES OF O2 Author(s): Vazquez, Gabriel J. Contributor(s): Lefebvre-Brion, H.; Liebermann, Hans P. Subject(s): Rydberg Atoms and Molecules Abstract: We carried out a relatively comprehensive ab--initio study of the electronic structure of O$_2$ and O$_2^+$. We employed the MRD--CI package together with the cc--pV4Z basis set augmented with seven diffuse functions of $s$, $p$ and $d$ character on each atom. In this contribution we focus on the quintet states. Potential energy curves of about 50 quintet states were computed. The spectroscopic constants of the six valence quintet states ($^5Sigma^+_g, ^5Sigma^-_g, ^5Sigma^-_u, ^5Pi_u, ^5Pi_g, ^5Delta_g$) dissociating to the first dissociation limit O($^3$P)$+$O($^3$P) are reported. The four ion--pair quintet states ($^5Sigma^-_g, ^5Sigma^-_u, ^5Pi_g, ^5Pi_u$) dissociating into O$^+$($^4$S)$+$O$^-$($^2$P) at 17.28,eV were also computed and their spectroscopic constants will be presented. A number of bound quintet Rydberg states belonging to series converging to the a$^4Pi_u$, b$^4Sigma^-_g, f^4Pi_g$ and $^6Sigma^+_u$ states of the O$_2^+$ cation were identified and attributed. Long--range interactions involving the ion--pair states as they slowly approach their dissociation limit will be shown. 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/2142/79415 Date Available in IDEALS: 2016-01-05
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