Abstract
We report R-matrix calculations of low-lying Rydberg states of the hydrohelium molecular ion HeH+ corresponding to 1 Δ and 3 Δ symmetry. The calculations include states with principal quantum numbers 3 ≤ n ≤ 10. For n = 3 and n = 4 the present results are compared with those of Green et al. [1,2] and Loreau et al. [3].
Highlights
Many theoretical and experimental studies have been devoted to the hydrohelium ion, HeH+, both because of its role in the early universe [4] and the peculiar vibronic mechanism “without curve crossing” [5, 6] that induces its dissociative recombination (DR) upon collision with slow electrons
The present work is concerned with the calculation of electronically bound low-lying and Rydberg states of HeH+ based on our implementation of the variational R-matrix method for two-electron systems, the so-called “halfium” code [9, 10]
We have presented R-matrix calculations of low-lying Rydberg states of 1 and 3 symmetry in HeH+
Summary
Many theoretical and experimental studies have been devoted to the hydrohelium ion, HeH+, both because of its role in the early universe [4] and the peculiar vibronic mechanism “without curve crossing” [5, 6] that induces its dissociative recombination (DR) upon collision with slow electrons. Numerous excited states of this ion have been computed from first principles in many studies. Loreau et al [3] applied the widely used MOLPRO package to the computation of several dozens of HeH+ potential energy curves with the aim to provide adiabatic as well as diabatized potential curve representations. EPJ Web of Conferences the best available quantum-chemical computations (for ArH only). Our aim here is to test the use of the “halfium” code in a heteronuclear molecule, and to compare our results with existing CI potential energy curves [1,2,3], while making predictions of higher states that have not been studied so far. We choose the 1 and 3 states of HeH+ for this purpose
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