Electron– and positron–molecule scattering: development of the molecular convergent close-coupling method

Zammit, Mark C.; Fursa, Dmitry V.; Savage, Jeremy S.; Bray, Igor

doi:10.1088/1361-6455/aa6e74

Electron– and positron–molecule scattering: development of the molecular convergent close-coupling method

Journal Article · Mon May 22 00:00:00 EDT 2017 · Journal of Physics. B, Atomic, Molecular and Optical Physics

DOI:https://doi.org/10.1088/1361-6455/aa6e74· OSTI ID:1356147

Zammit, Mark C.; Fursa, Dmitry V.; Savage, Jeremy S.; Bray, Igor

Starting from first principles, this tutorial describes the development of the adiabatic-nuclei convergent close-coupling (CCC) method and its application to electron and (single-centre) positron scattering from diatomic molecules. In this paper, we give full details of the single-centre expansion CCC method, namely the formulation of the molecular target structure; solving the momentum-space coupled-channel Lippmann-Schwinger equation; deriving adiabatic-nuclei cross sections and calculating $$V$$-matrix elements. Selected results are presented for electron and positron scattering from molecular hydrogen H$$_2$$ and electron scattering from the vibrationally excited molecular hydrogen ion H$$_2^+$$ and its isotopologues (D$$_2^+$$, T$$_2^+$$, HD$^+$, HT$^+$ and TD$^+$). Finally, convergence in both the close-coupling (target state) and projectile partial-wave expansions of fixed-nuclei electron- and positron-molecule scattering calculations is demonstrated over a broad energy-range and discussed in detail. In general the CCC results are in good agreement with experiments.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: Air Force Office of Scientific Research (AFOSR) (United States); Curtin Univ. (Australia); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1356147

Alternate ID(s):: OSTI ID: 22865330

Report Number(s):: LA-UR-17-20546

Journal Information:: Journal of Physics. B, Atomic, Molecular and Optical Physics, Journal Name: Journal of Physics. B, Atomic, Molecular and Optical Physics Journal Issue: 12 Vol. 50; ISSN 0953-4075

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Theory of electron- H 2 + dissociative collisions Peek, James M. Physical Review A, Vol. 10, Issue 2 https://doi.org/10.1103/PhysRevA.10.539	journal	August 1974
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Angular distributions of electrons elastically scattered from H 2 Shyn, T. W.; Sharp, W. E. Physical Review A, Vol. 24, Issue 4 https://doi.org/10.1103/PhysRevA.24.1734	journal	October 1981
Total-cross-section measurements for positrons and electrons colliding with H 2 , N 2 , and C O 2 Hoffman, K. R.; Dababneh, M. S.; Hsieh, Y. -F. Physical Review A, Vol. 25, Issue 3 https://doi.org/10.1103/PhysRevA.25.1393	journal	March 1982
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Absolute total electronically elastic differential e − - H 2 scattering cross-section measurements from 1 to 19 eV Furst, J.; Mahgerefteh, M.; Golden, D. E. Physical Review A, Vol. 30, Issue 5 https://doi.org/10.1103/PhysRevA.30.2256	journal	November 1984
Absolute total cross section for electron scattering from molecular hydrogen from 1 to 50 eV Jones, Robert K. Physical Review A, Vol. 31, Issue 5 https://doi.org/10.1103/PhysRevA.31.2898	journal	May 1985
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Electron-impact excitation of the a Σ g + 3 , B Σ u + 1 , c Π u 3 , and C Π u 1 states of H 2 Khakoo, M. A.; Trajmar, S. Physical Review A, Vol. 34, Issue 1 https://doi.org/10.1103/PhysRevA.34.146	journal	July 1986
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Convergent close-coupling method for the calculation of electron scattering on hydrogenlike targets Bray, Igor Physical Review A, Vol. 49, Issue 2 https://doi.org/10.1103/PhysRevA.49.1066	journal	February 1994
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Calculation of electron-helium scattering Fursa, Dmitry V.; Bray, Igor Physical Review A, Vol. 52, Issue 2 https://doi.org/10.1103/PhysRevA.52.1279	journal	August 1995
Analytic Born completion in the calculation of electron-molecule differential cross sections Isaacs, William A.; Morrison, Michael A. Physical Review A, Vol. 53, Issue 6 https://doi.org/10.1103/PhysRevA.53.4215	journal	June 1996
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Scaling of plane-wave Born cross sections for electron-impact excitation of neutral atoms Kim, Yong-Ki Physical Review A, Vol. 64, Issue 3 https://doi.org/10.1103/PhysRevA.64.032713	journal	August 2001
Scaling of Coulomb Born cross sections for electron-impact excitation of singly charged ions Kim, Yong-Ki Physical Review A, Vol. 65, Issue 2 https://doi.org/10.1103/PhysRevA.65.022705	journal	January 2002
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Absolute total electronically elastic differential e − - H 2 scattering cross-section measurements from 1 to 19 eV Furst, J.; Mahgerefteh, M.; Golden, D. E. Physical Review A, Vol. 30, Issue 5 https://doi.org/10.1103/physreva.30.2256	journal	November 1984
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Generalized oscillator-strength calculations for some low-lying excited states of H 2 using a high-accuracy configuration-interaction wave function Liu, J. W.; Hagstrom, S. Physical Review A, Vol. 48, Issue 1 https://doi.org/10.1103/physreva.48.166	journal	July 1993
Convergent close-coupling method for the calculation of electron scattering on hydrogenlike targets Bray, Igor Physical Review A, Vol. 49, Issue 2 https://doi.org/10.1103/physreva.49.1066	journal	February 1994
Binary-encounter-dipole model for electron-impact ionization Kim, Yong-Ki; Rudd, M. Eugene Physical Review A, Vol. 50, Issue 5 https://doi.org/10.1103/physreva.50.3954	journal	November 1994
Calculation of electron-helium scattering Fursa, Dmitry V.; Bray, Igor Physical Review A, Vol. 52, Issue 2 https://doi.org/10.1103/physreva.52.1279	journal	August 1995
Analytic Born completion in the calculation of electron-molecule differential cross sections Isaacs, William A.; Morrison, Michael A. Physical Review A, Vol. 53, Issue 6 https://doi.org/10.1103/physreva.53.4215	journal	June 1996
Absolute partial cross sections for electron-impact ionization of H 2 , N 2 , and O 2 from threshold to 1000 eV Straub, H. C.; Renault, P.; Lindsay, B. G. Physical Review A, Vol. 54, Issue 3 https://doi.org/10.1103/physreva.54.2146	journal	September 1996
Dissociative-recombination and excitation measurements with H^n+>₂ and HD⁺s Andersen, L. H.; Johnson, P. J.; Kella, D. Physical Review A, Vol. 55, Issue 4 https://doi.org/10.1103/physreva.55.2799	journal	April 1997
Measurements of total and positronium formation cross sections for positrons and electrons scattered by hydrogen atoms and molecules Zhou, S.; Li, H.; Kauppila, W. E. Physical Review A, Vol. 55, Issue 1 https://doi.org/10.1103/physreva.55.361	journal	January 1997
Scaling of plane-wave Born cross sections for electron-impact excitation of neutral atoms Kim, Yong-Ki Physical Review A, Vol. 64, Issue 3 https://doi.org/10.1103/physreva.64.032713	journal	August 2001
Scaling of Coulomb Born cross sections for electron-impact excitation of singly charged ions Kim, Yong-Ki Physical Review A, Vol. 65, Issue 2 https://doi.org/10.1103/physreva.65.022705	journal	January 2002
Electronic excitation of H 2 by positron impact Arretche, F.; Lima, M. A. P. Physical Review A, Vol. 74, Issue 4 https://doi.org/10.1103/physreva.74.042713	journal	October 2006
Analytic Born completion in the calculation of differential cross sections for electron scattering from a linear molecule Feldt, Andrew N.; Morrison, Michael A. Physical Review A, Vol. 77, Issue 1 https://doi.org/10.1103/physreva.77.012726	journal	January 2008
Total cross sections for positron scattering from H 2 at low energies Zecca, Antonio; Chiari, Luca; Sarkar, A. Physical Review A, Vol. 80, Issue 3 https://doi.org/10.1103/physreva.80.032702	journal	September 2009
Two-center convergent close-coupling calculations for positron-lithium collisions Lugovskoy, A. V.; Kadyrov, A. S.; Bray, I. Physical Review A, Vol. 82, Issue 6 https://doi.org/10.1103/physreva.82.062708	journal	December 2010
Calculations of electron scattering from H 2 + Zammit, Mark C.; Fursa, Dmitry V.; Bray, Igor Physical Review A, Vol. 88, Issue 6 https://doi.org/10.1103/physreva.88.062709	journal	December 2013
Kinetic theory of positron-impact ionization in gases Boyle, G. J.; Tattersall, W. J.; Cocks, D. G. Physical Review A, Vol. 91, Issue 5 https://doi.org/10.1103/physreva.91.052710	journal	May 2015
Positron scattering on molecular hydrogen: Analysis of experimental and theoretical uncertainties Fedus, Kamil; Franz, Jan; Karwasz, Grzegorz P. Physical Review A, Vol. 91, Issue 6 https://doi.org/10.1103/physreva.91.062701	journal	June 2015
Two-center close-coupling calculations of positron–molecular-hydrogen scattering Utamuratov, R.; Kadyrov, A. S.; Fursa, D. V. Physical Review A, Vol. 92, Issue 3 https://doi.org/10.1103/physreva.92.032707	journal	September 2015
Resonances in Electron-Impact Electron Detachment of C 2 − Halmová, Gabriela; Tennyson, Jonathan Physical Review Letters, Vol. 100, Issue 21 https://doi.org/10.1103/physrevlett.100.213202	journal	May 2008
Positron Scattering and Annihilation from the Hydrogen Molecule at Zero Energy Zhang, J. -Y.; Mitroy, J.; Varga, K. Physical Review Letters, Vol. 103, Issue 22 https://doi.org/10.1103/physrevlett.103.223202	journal	November 2009
Dissociation of H 2 + by Electron Impact Dunn, Gordon H.; Van Zyl, Bert; Zare, Richard N. Physical Review Letters, Vol. 15, Issue 15 https://doi.org/10.1103/physrevlett.15.610	journal	October 1965
Resonances in Electron Impact on Diatomic Molecules Schulz, George J. Reviews of Modern Physics, Vol. 45, Issue 3 https://doi.org/10.1103/revmodphys.45.423	journal	July 1973
The theory of electron-molecule collisions Lane, N. F. Reviews of Modern Physics, Vol. 52, Issue 1 https://doi.org/10.1103/revmodphys.52.29	journal	January 1980
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