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

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.
Authors:
; ; ;
Publication Date:
Report Number(s):
LA-UR-17-20546
Journal ID: ISSN 0953-4075
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Journal of Physics. B, Atomic, Molecular and Optical Physics
Additional Journal Information:
Journal Volume: 50; Journal Issue: 12; Journal ID: ISSN 0953-4075
Publisher:
IOP Publishing
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA); US Air Force Office of Scientific Research (AFOSR); Curtin Univ. (Australia)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS
OSTI Identifier:
1356147

Zammit, Mark C., Fursa, Dmitry V., Savage, Jeremy S., and Bray, Igor. Electron– and positron–molecule scattering: development of the molecular convergent close-coupling method. United States: N. p., Web. doi:10.1088/1361-6455/aa6e74.
Zammit, Mark C., Fursa, Dmitry V., Savage, Jeremy S., & Bray, Igor. Electron– and positron–molecule scattering: development of the molecular convergent close-coupling method. United States. doi:10.1088/1361-6455/aa6e74.
Zammit, Mark C., Fursa, Dmitry V., Savage, Jeremy S., and Bray, Igor. 2017. "Electron– and positron–molecule scattering: development of the molecular convergent close-coupling method". United States. doi:10.1088/1361-6455/aa6e74. https://www.osti.gov/servlets/purl/1356147.
@article{osti_1356147,
title = {Electron– and positron–molecule scattering: development of the molecular convergent close-coupling method},
author = {Zammit, Mark C. and Fursa, Dmitry V. and Savage, Jeremy S. and Bray, Igor},
abstractNote = {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.},
doi = {10.1088/1361-6455/aa6e74},
journal = {Journal of Physics. B, Atomic, Molecular and Optical Physics},
number = 12,
volume = 50,
place = {United States},
year = {2017},
month = {5}
}