Potential Energy Curves and Generalized Oscillator Strength for Doubly Excited States of Hydrogen Molecule

Abstract

In this paper we report calculations of potential energy curves in the $1.2 a.u.\le R\le100 a.u.$ range at Multireference Configuration Interaction (MRCI) level for doubly excited states of the H$_2$ molecule. We have focused on the $Q_2$ states which lie between the second and third ionization thresholds of H$_2^+$ molecular ion, i.e., $^2\Sigma_u^+$ state in which lie the H(2l) + H(2l') dissociation channels. The MRCI approach allowed us to successfully identify for the first time the molecular state which dissociates into hydrogen atoms at 2s state. Further, Generalized Oscillator Strength as a function of transferred momentum for three doubly excited states is also presented. (Some figures in this article are in colour only in the electronic version)