Potential energy curves and generalized oscillator strength for doubly excited states of hydrogen molecule. (11th August 2015)

• Record Type: Journal Article
• Authors: Santos, L O; Rocha, A B; Nascimento, R F; Faria, N V de Castro; Jalbert, Ginette
• Is Part Of: Journal of physics. Volume 48:Number 18(2015:Sep. 15)
• Publication Date: 2015-08-11
• Subjects: electronic structure -- ab initio calculations -- metastable; 34.10.+x -- 31.15.vn -- 31.50.Df -- 34.80.Gs -- 34.80.Ht -- 34.50.Gb; Atoms -- Periodicals; Molecules -- Periodicals; Optics -- Periodicals; Nuclear physics -- Periodicals; 539.6
• DOI: 10.1088/0953-4075/48/18/185104
• Languages: English
• ISSNs: 0953-4075

Abstract

Abstract: We report calculations of potential energy curves for doubly excited states of the H2 molecule in the 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 molecular ion, i.e. the and states, respectively, and dissociate in the H(2l) + H(2l) channels. The MCSCF/MRCI approach allows us to successfully identify the molecular optically forbidden 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.