Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

Čurík, Roman; Hvizdoš, Dávid; Greene, Chris H.

doi:10.1103/physreva.98.062706

Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process

Journal Article · Tue Dec 11 00:00:00 EST 2018 · Physical Review A

DOI:https://doi.org/10.1103/physreva.98.062706· OSTI ID:1611447

Čurík, Roman ^[1]; Hvizdoš, Dávid ^[2]; Greene, Chris H. ^[3]

J. Heyrovský Inst. of Physical Chemistry, Prague (Czech Republic); DOE/OSTI
J. Heyrovský Inst. of Physical Chemistry, Prague (Czech Republic); Charles Univ. in Prague (Czech Republic)
Purdue Univ., West Lafayette, IN (United States)

An alternative method is introduced to solve a simple two-dimensional model describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of freedom. The two-dimensional R matrix can be constructed simultaneously on the electronic and nuclear surfaces using all three forms developed previously for electron-atom and electron-molecule collisions. These are the eigenchannel R-matrix form, inversion technique of Nesbet and Robicheaux, and the Wigner-Eisenbud-type form using expansion over the poles of the symmetrized Hamiltonian. The 2D R-matrix method is employed to solve a simple model tailored to describe the dissociative recombination and the vibrational excitation of H₂⁺ cation in the singlet ungerade symmetry ¹Σ_u. These results then serve as a (near-exact) benchmark for the following calculation in which the R-matrix states are replaced by their Born-Oppenheimer approximations. Furthermore, the accuracy of this approach and its correction with the first-order nonadiabatic couplings are discussed.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0010545

OSTI ID:: 1611447

Alternate ID(s):: OSTI ID: 1485348

Journal Information:: Physical Review A, Journal Name: Physical Review A Journal Issue: 6 Vol. 98; ISSN 2469-9926

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Dissociative Recombination of Cold HeH + Ions Čurík, Roman; Hvizdoš, Dávid; Greene, Chris H. Physical Review Letters, Vol. 124, Issue 4 https://doi.org/10.1103/PhysRevLett.124.043401	journal	January 2020
Backpropagated frame transformation theory: A reformulation Hvizdoš, Dávid; Greene, Chris H.; Čurík, Roman Physical Review A, Vol. 101, Issue 1 https://doi.org/10.1103/physreva.101.012709	journal	January 2020
Dissociative recombination of cold HeH$^+$ ions Čurík, Roman; Hvizdoš, Dávid; Greene, Chris H. arXiv https://doi.org/10.48550/arxiv.1910.02628	text	January 2019

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