Electron-molecule collisions at low and intermediate energies using the R-matrix method

Gorfinkiel, Jimena D.; Fauré, Alexandre; Taioli, Simone; Piccarreta, C.; Halmová, Gabriela; Tennyson, Jonathan

doi:10.1140/epjd/e2005-00179-4

Cited by 25 publications

(29 citation statements)

References 64 publications

(75 reference statements)

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“…The details of the R-matrix method has been described in the literature [15,16,17], thus we do not repeat general explanation of the method here. We used a modified version of the polyatomic programs in the UK molecular R-matrix codes [15] in this work.…”

Section: Theoretical Methodsmentioning

confidence: 99%

Electron impact excitations of S2 molecules

Tashiro

2008

Chemical Physics Letters

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Low-energy electron impact excitations of S_2 molecules are studied using the fixed-bond R-matrix method based on state-averaged complete active space SCF orbitals. Integral cross sections are calculated for elastic electron collision as well as impact excitation of the 7 lowest excited electronic states. Also, differential cross sections are obtained for elastic collision and excitation of the a^1 Delta_g, b^1 Sigma_g^+ and B^3 Sigma_u^- states. The integrated cross section of optically allowed excitation of the B^3 Sigma_u^- state agrees reasonably well with the available theoretical result.Comment: 12 pages, 3 figures. Chemical Physics Letters, in pres

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Section: Theoretical Methodsmentioning

confidence: 99%

Electron impact excitations of S2 molecules

Tashiro

2008

Chemical Physics Letters

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“…refs. [46,47] and the general reviews [48,49]. For intermediate energies say 100 eV -1 keV, one may employ the independent atom model (IAM), see e.g.…”

Section: Introductionmentioning

confidence: 99%

Quantum model simulations of attosecond electron diffraction

Baum

Manz

Schild

2010

Sci. China Phys. Mech. Astron.

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Ultrafast diffraction with free attosecond electron pulses promises insight into the four-dimensional motion of charge density in atoms, molecules and condensed matter. Here we consider the quantum dynamics of the electron-electron scattering process on an attosecond time scale. By numerically solving the time-dependent two-electron Schrödinger equation, we investigate the interaction of an incoming keV-range electron wavepacket by the bound electron of an aligned H + 2 molecule, using a one-dimensional model. Our findings reveal the ratio of elastic to inelastic contributions, the role of exchange interaction, and the influence of the molecular electron density to diffraction. Momentum transfer during the scattering process, from the incoming to the bound electron mediated by the nuclei, leaves the bound electron in a state of coherent oscillation with attosecond recurrences. Entanglement causes related state-selective oscillations in the phase shift of the scattered electron. Two scenarios of distinguishable and indistinguishable free and bound electrons yield equivalent results, irrespective of the electronic spins. This suggests to employ the scenario of distinguishable electrons, which is computationally less demanding. Our findings support the possibility of using electron diffraction for imaging the motion of charge density, but also suggest the application of free electron pulses for inducing attosecond dynamics. ultrafast electron diffraction, scattering theory, attosecond dynamics, entanglement, coherence

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“…We chose the R-matrix method because it has been successfully applied to many electron-molecule collisions including e-N 2 , N 2 O and H 2 O [22,23,24]. The fixed-bond method was employed in this work, because it gave reasonably good results in previous studies [17,18,19] for transitions from the O 2 X 3 Σ − g state to the a 1 ∆ g , b 1 Σ + g state, and the '6 eV states' (c…”

Section: Introductionmentioning

confidence: 99%

R-matrix calculation of electron collisions with electronically excitedO2molecules

2006

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Low-energy electron collisions with O 2 molecules are studied using the fixed-bond R-matrix method. In addition to the O 2 X 3 Σ − g ground state, integrated cross sections are calculated for elecron collisions with the a 1 ∆ g and b 1 Σ + g excited states of O 2 molecules. 13 target electronic states of O 2 are included in the model within a valence configuration interaction representations of the target states. Elastic cross sections for the a 1 ∆ g and b 1 Σ +

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Electron-molecule collisions at low and intermediate energies using the R-matrix method

Cited by 25 publications

References 64 publications

Electron impact excitations of S2 molecules

Electron impact excitations of S2 molecules

Quantum model simulations of attosecond electron diffraction

R-matrix calculation of electron collisions with electronically excitedO2molecules

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