"Ab initio study of H, J, I, I' AND I""3IIu superexcited states of O2"

Vazquez, Gabriel J.

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https://hdl.handle.net/2142/79416 Copy

Description

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.

Issue Date

23-Jun-15

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79416

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