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Title: Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model

Abstract

Here, we present a simple two-dimensional model of the indirect dissociative recombination process. The model has one electronic and one nuclear degree of freedom and it can be solved to high precision, without making any physically motivated approximations, by employing the exterior complex scaling method together with the finite-elements method and discrete variable representation. The approach is applied to solve a model for dissociative recombination of H2+ in the singlet ungerade channels, and the results serve as a benchmark to test validity of several physical approximations commonly used in the computational modeling of dissociative recombination for real molecular targets. The second, approximate, set of calculations employs a combination of multichannel quantum defect theory and frame transformation into a basis of Siegert pseudostates. The cross sections computed with the two methods are compared in detail for collision energies from 0 to 2 eV.

Authors:
 [1];  [2];  [2];  [3];  [4];  [5];  [6]
  1. J. Heyrovsky Institute of Physical Chemistry, Prague (Czech Republic); Charles Univ. in Prague, Prague (Czech Republic)
  2. Charles Univ. in Prague, Prague (Czech Republic)
  3. Purdue Univ., West Lafayette, IN (United States)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  5. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Davis, CA (United States)
  6. J. Heyrovsky Institute of Physical Chemistry, Prague (Czech Republic)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1465432
Alternate Identifier(s):
OSTI ID: 1419821
Grant/Contract Number:  
AC02-05CH11231; SC0010545
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Volume: 97; Journal Issue: 2; Related Information: © 2018 American Physical Society.; Journal ID: ISSN 2469-9926
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Hvizdoš, Dávid, Váňa, Martin, Houfek, Karel, Greene, Chris H., Rescigno, Thomas N., McCurdy, C. William, and Čurík, Roman. Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model. United States: N. p., 2018. Web. doi:10.1103/PhysRevA.97.022704.
Hvizdoš, Dávid, Váňa, Martin, Houfek, Karel, Greene, Chris H., Rescigno, Thomas N., McCurdy, C. William, & Čurík, Roman. Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model. United States. doi:10.1103/PhysRevA.97.022704.
Hvizdoš, Dávid, Váňa, Martin, Houfek, Karel, Greene, Chris H., Rescigno, Thomas N., McCurdy, C. William, and Čurík, Roman. Wed . "Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model". United States. doi:10.1103/PhysRevA.97.022704. https://www.osti.gov/servlets/purl/1465432.
@article{osti_1465432,
title = {Dissociative recombination by frame transformation to Siegert pseudostates: A comparison with a numerically solvable model},
author = {Hvizdoš, Dávid and Váňa, Martin and Houfek, Karel and Greene, Chris H. and Rescigno, Thomas N. and McCurdy, C. William and Čurík, Roman},
abstractNote = {Here, we present a simple two-dimensional model of the indirect dissociative recombination process. The model has one electronic and one nuclear degree of freedom and it can be solved to high precision, without making any physically motivated approximations, by employing the exterior complex scaling method together with the finite-elements method and discrete variable representation. The approach is applied to solve a model for dissociative recombination of H2+ in the singlet ungerade channels, and the results serve as a benchmark to test validity of several physical approximations commonly used in the computational modeling of dissociative recombination for real molecular targets. The second, approximate, set of calculations employs a combination of multichannel quantum defect theory and frame transformation into a basis of Siegert pseudostates. The cross sections computed with the two methods are compared in detail for collision energies from 0 to 2 eV.},
doi = {10.1103/PhysRevA.97.022704},
journal = {Physical Review A},
number = 2,
volume = 97,
place = {United States},
year = {2018},
month = {2}
}

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    Works referencing / citing this record:

    Backpropagated frame transformation theory: A reformulation
    journal, January 2020


    Validity of the Born-Oppenheimer approximation in the indirect-dissociative-recombination process
    journal, December 2018