Orientation effects in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mi>He</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup><mml:mtext>−</mml:mtext><mml:msubsup><mml:mi mathvariant="normal">H</mml:mi><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:msubsup></mml:mrow></mml:math>collisions at intermediate collision energies

Caillat, Jérémie; Sisourat, Nicolas; Dubois, Alain; Sundvor, I.; Hansen, J. P.

doi:10.1103/physreva.73.014701

Cited by 8 publications

(5 citation statements)

References 12 publications

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“…Our CISD total single and double ionization cross sections are computed by taking the average over three different orthogonal molecular orientations as in [16]. Previous studies have shown that this is sufficient to provide accurate estimates of the total cross sections [16][17][18]. [21] and the time-dependent close-coupling (TDCC) theoretical calculation [22] and the finite-element discrete-variable representation (labeled FE-DVR hereafter) results [23].…”

Section: Methods and Computational Detailsmentioning

confidence: 99%

Single- and double-ionization processes of antiproton-helium and antiproton–molecular hydrogen collisions in the keV energy range

et al. 2023

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Section: Methods and Computational Detailsmentioning

confidence: 99%

Single- and double-ionization processes of antiproton-helium and antiproton–molecular hydrogen collisions in the keV energy range

et al. 2023

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“…(11) and (12) has been proven to give good estimates of the total cross sections [5,20]. At this level, the cross sections depend upon the value of the molecular target internuclear distance R AB .…”

Section: The Theoretical Approachmentioning

confidence: 97%

“…They should then be evaluated for different values of R AB and averaged over the initial vibrational ground-state distribution. However, it has been shown that considering only the equilibrium distance value is sufficient to obtain accurate cross sections [5,30]. In the following we therefore consider only a molecular target fixed at the equilibrium geometry (the so-called Franck-Condon approximation; cf.…”

Section: The Theoretical Approachmentioning

confidence: 99%

“…(5)] to describe the two-electron states of each of the isolated collision partners, (ii) diagonalization of the one-and two-electron Hamiltonians for each of the isolated partners using the set of GTOs obtained in the first stage, (iii) evaluation of the S and M matrix elements on a set of grid points along the projectile trajectories (cf. Appendix A), (iv) integration in time of Eq.…”

Section: The Theoretical Approachmentioning

confidence: 99%

“…Indeed, even with present-day supercomputers, it is still not possible to evaluate routinely cross sections of electronic processes for impact energies ranging from the molecular (reactive) regime to the perturbative regime. This is true especially for many-electron, polynuclei systems, but there are still many unsolved problems and disagreements for problems with one active electron (see, e.g., [5]). …”

Section: Introductionmentioning

confidence: 99%

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Nonperturbative treatment of multielectron processes in ion-molecule scattering: Application to He2+-H2collisions

2011

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We present a nonperturbative theory to describe multielectronic processes occurring in the course of collisions between an ion and a molecule. The approach is based on the expansion of the electronic scattering wave function onto asymptotic mono-or multicenter states with proper translational conditions and includes both static and dynamical electronic correlations. Therefore, it has a wide application range around intermediate impact velocitieswhere v e is the averaged electron velocity in the initial state. As a first application, we report results on single-and double-electron capture processes in He 2+ -H 2 collisions for impact energies ranging from 0.01 to 25 keV/u. Special emphasis on the prediction of cross sections for double-electron capture into doubly excited states of helium is addressed.

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Production of positronium chloride: A study of the charge exchange reaction between Ps and Cl−

Lévêque-Simon,

Camper,

Taïeb

et al. 2024

The Journal of Chemical Physics

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We present cross sections for the formation of positronium chloride (PsCl) in its ground state from the charge exchange between positronium (Ps) and chloride (Cl−) in the range of 10 meV–100 eV Ps energy. We have used theoretical models based on the first Born approximation in its three-body formulation. We simulated the collisions between Ps and Cl− using ab initio binding energies and positronic wave functions at both the mean-field and correlated levels extrapolated to the complete basis set limit. The accuracy of these ab initio data was benchmarked on the PsF system with the existing highly accurate results, including the very recent quantum Monte Carlo results. We have investigated Ps excited states up to n = 4. The results suggest that the channel Ps(n = 2) is of particular interest for the production of PsCl in the ground state and shows that an accurate treatment of correlation effects (i.e., electron–electron and electron–positron correlations) leads to a significant change in the magnitude of the PsCl production cross section with respect to the mean-field level.

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Orientation effects inHe2+−H2+collisions at intermediate collision energies

Cited by 8 publications

References 12 publications

Single- and double-ionization processes of antiproton-helium and antiproton–molecular hydrogen collisions in the keV energy range

Single- and double-ionization processes of antiproton-helium and antiproton–molecular hydrogen collisions in the keV energy range

Nonperturbative treatment of multielectron processes in ion-molecule scattering: Application to He2+-H2collisions

Production of positronium chloride: A study of the charge exchange reaction between Ps and Cl−

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