Plasma screening effects in molecular hydrogen: modified energies and lifetimes of doubly excited states
EntityUAM. Departamento de Química
PublisherIOP Publishing Ltd.
10.1088/1742-6596/635/7/072026Journal of Physics: Conference Series 635.7 (2015): 072026
ISSN1742-6588 (Print); 1742-6596 (Online)
SubjectsMolecular orbitals; Configuration interaction method; Doubly excited state; Ionization thresholds; Química
Rights© Published under licence by IOP Publishing Ltd.
Esta obra está bajo una Licencia Creative Commons Atribución 4.0 Internacional.
We perform a systematic study on the behaviour of energy positions and autoionization widths of metastable resonance states in the Hydrogen molecule subject to screened Coulomb interactions among all particles using an ab initio Feshbach configuration interaction method. We only focus on the Q1 series of doubly excited states lying between the first H2 +(1sσg) and the second H2 +(2pσu) ionization thresholds, for several spectroscopic molecular symmetries 1,3Σg u, 1,3Πg, u and 1,3Δg, u. Special attention is given to the efficient and accurate method for the evaluation of screened Coulomb two-electron integrals in molecules when using configurations in terms of molecular orbitals described using a B-spline basis
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