Inelastic low-energy collisions of electrons with HeH+: Rovibrational excitation and dissociative recombination

Čurík, Roman; Greene, Chris H.

doi:10.1063/1.4994921

Title: Inelastic low-energy collisions of electrons with HeH⁺: Rovibrational excitation and dissociative recombination

Journal Article · Fri Aug 04 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4994921· OSTI ID:1474040

Čurík, Roman ^[1]; Greene, Chris H. ^[2]

Academy of Sciences of the Czech Republic (ASCR), Prague (Czech Republic). J. Heyrovsky Inst. of Physical Chemistry
Purdue Univ., West Lafayette, IN (United States). Dept. of Physics and Astronomy

Inelastic low-energy (0–1 eV) collisions of electrons with HeH⁺ cations are treated theoretically, with a focus on the rovibrational excitation and dissociative recombination (DR) channels. In an application of ab initio multichannel quantum defect theory, the description of both processes is based on the Born-Oppenheimer quantum defects. The quantum defects were determined using the R-matrix approach in two different frames of reference: the center-of-charge and the center-of-mass frames. The results obtained in the two reference systems, after implementing the Fano-Jungen style rovibrational frame-transformation technique, show differences in the rate of convergence for these two different frames of reference. We find good agreement with the available theoretically predicted rotationally inelastic thermal rate coefficients. Our computed DR rate also agrees well with the available experimental results. Moreover, several computational experiments shed light on the role of rotational and vibrational excitations in the indirect DR mechanism that governs the low energy HeH⁺ dissociation process. While the rotational excitation is several orders of magnitude more probable process at the studied collision energies, the closed-channel resonances described by the high-n, rotationally excited neutral molecules of HeH contribute very little to the dissociation probability. However, the situation is very different for resonances defined by the high-n, vibrationally excited HeH molecules, which are found to dissociate with approximately 90% probability.

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Research Organization:: Purdue Univ., West Lafayette, IN (United States)

Sponsoring Organization:: USDOE Office of Science (SC); European Union (EU); Ministry of Education, Youth and Sports (MSMT) (Czech Republic)

Grant/Contract Number:: SC0010545; LD14088; CM1301

OSTI ID:: 1474040

Alternate ID(s):: OSTI ID: 1373985

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 5; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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Title: Inelastic low-energy collisions of electrons with HeH+: Rovibrational excitation and dissociative recombination

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Title: Inelastic low-energy collisions of electrons with HeH⁺: Rovibrational excitation and dissociative recombination