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Potential energy curves and generalized oscillator strength for doubly excited states of hydrogen molecule
Stockholm University, Faculty of Science, Department of Physics. UnED PetrĂ³polis, Brazil.
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Number of Authors: 5
2015 (English)In: Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, E-ISSN 1361-6455, Vol. 48, no 18, 185104Article in journal (Refereed) Published
Abstract [en]

We report calculations of potential energy curves for doubly excited states of the H-2 molecule in the 1.2a. u. <= R <= 12a. u. range at the multireference configuration interaction (MRCI) level based on multiconfigurational self-consistent field (MCSCF) orbitals. We focus on the Q(2) states which lie between the second and third ionization thresholds of the H-2(+) molecular ion, i.e. the (2)Sigma(+)(u) and (2)Pi(u) states, respectively, and dissociate in the H(2l) + H(2l) channels. The MCSCF/ MRCI approach allows us to successfully identify the molecular optically forbidden Q(2) (1)Sigma(+)(g) state which dissociates into two H(2s) atoms. Generalized oscillator strength as a function of transferred momentum for three doubly excited states is also presented.

Place, publisher, year, edition, pages
2015. Vol. 48, no 18, 185104
Keyword [en]
electronic structure, ab initio calculations, metastable
National Category
Physical Sciences
URN: urn:nbn:se:su:diva-120883DOI: 10.1088/0953-4075/48/18/185104ISI: 000359667900013OAI: diva2:945334
Available from: 2016-07-01 Created: 2015-09-18 Last updated: 2016-07-01Bibliographically approved

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Nascimento, Rodrigo F.
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