Theσ_vreflection symmetry in variational R-matrix theory: Application to Rydberg and doubly-excited states of¹Σ and¹Σ symmetries in diatomic hydrogen

Rotational transitions induced by collisions ofHD+ions with low-energy electrons

“…Energies and widths of doubly excited states [46,48,50,51] are also in good agreement with those of Tennyson [45]. In this work, we extended the calculations towards higher principal quantum numbers and larger internuclear distances as well.…”

“…In the inner zone, the Schrödinger equation is solved using the variational R-matrix method. The variational basis takes into account spin and σ v symmetrizations allowing for the description of all molecular symmetries including − symmetries [47,48]. In the external zone, the hydrogen molecule is modeled as a three-body system: two positive half-charge nuclei and one electron.…”

Autoionizing doubly-excited states of3Σg−symmetry of H2

“…N ij and N ij are normalization factors. A general variational solution ( − → r 1 , − → r 2 ) of the two-electron problem inside the reaction volume is written in terms of the two-electron basis functions y ij ( − → r 1 , − → r 2 ) as [6,8]:…”

ab initioR-matrix and MQDT investigation of low-lying Rydberg states of the HeH+molecular ion

“…[14,15] for dipolar two-center systems. In the variational calculation in the inner zone the twoelectron wavefunction is expanded in terms of a variational basis consisting of antisymmetrized products of eigenfunctions of HeH ++ that take also account of the v symmetry [16,17]. The only changes with respect to our previous applications to H 2 is that here we use nuclear charges Z 1 = 2 and Z 2 = 1 instead of Z 1 = Z 2 = 1, and we include simultaneously even as well as odd values in the variational basis.…”