ab initio frame transformation calculations of direct and indirect dissociative recombination rates of HeH+ + e-

Details ab initio frame transformation calculations of direct and indirect dissociative recombination rates of HeH+ + e- ab initio frame transformation calculations of direct and indirect dissociative recombination rates of HeH+ + e-

2008-10-20

arxiv.org/abs/0810.3462v2

Physics

Chemical Physics

Submitted to Phys Rev A

Scientific paper

10.1103/PhysRevA.79.022701

The HeH$^+$ cation undergoes dissociative recombination with a free electron to produce neutral He and H fragments. We present calculations using ab initio quantum defects and Fano's rovibrational frame transformation technique, along with the methodology of PRL 89, 263003 (2002), to obtain the recombination rate both in the low-energy (1-300 meV) and high-energy (ca. 0.6 hartree) regions. We obtain very good agreement with experimental results, demonstrating that this relatively simple method is able to reproduce observed rates for both indirect dissociative recombination, driven by rovibrationally autoionizing states in the low-energy region, and direct dissociative recombination, driven by electronically autoionizing Rydberg states attached to higher-energy excited cation channels.

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