Evaluated electron and positronmolecule scattering data for modelling particle transport in the energy range ev
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1 Evaluated electron and positronmolecule scattering data for modelling particle transport in the energy range ev Gustavo García Instituto de Física Fundamental Consejo Superior de Investigaciones Científicas (IFF-CSIC) Madrid, Spain
2 Modelling tools for molecular data validation High energy (E>10 kev) primary radiation (photons, electrons and ions): GEometry ANd Tracking4 (GEANT4) Low energy (E<10 kev) seconday particles (electrons, positrons and radicals): Low Energy Particle Track Simulation (LEPTS)
3 Modelling procedure to validate interaction data in molecular media Interaction cross section data Energy loss distribution functions Angular distribution functions LEPTS Code General MC Programme GEANT4 GAMOS Architecture Source geometry and emission spectra Laboratory verification
4 Input data High energy photons and ions: (Literature: Evaluated Data Bases) High energy (>10keV) electrons/positrons : (First Born approximation- Bethe surfaces) Low energy electron, positrons and radicals : (Evaluated theoretical and experimental data- EPEDAT)
5 Electron and positron evaluated data EPEDAT Experimental sources: Electron and positron scattering with molecules: CSIC, Flinders University (FU), Universidade Nova de Lisboa (UNL), Sophia University (SU), Australian National University (ANU) Electron transfer to molecules: CSIC, New University of Lisbon (UNL) Thoretical methods: Electron and positron scattering with molecules: CSIC (IAM-SCAR), Open University (R-matrix), University of Innsbruck (Single-Centre Expansion)
6 Beam-gas experiments-1 Total cross cections (5-7%) Ionisation cross section (7-10%) Partial ionisation (10-20%) Neutral dissociation (25-40%) Energy loss (forward dir.) (10%) e-spectrometer VUV spectrometer Gas cell MCP-3 e-monochromator TOF spectrometer CSIC-Madrid MCP-1 MCP-2 e-gun
7 Differential and integral cross section measurements Beam-gas experiments-2 e/p magnetically confined beam ANU-Canberra (p) CSIC-Madrid (e)
8 Crossed-beam experiments-1 e-spectrometer Differential cross cections - Elastic (10-20%) -Inelastic (20-40%) Energy loss (angular) (10-20%) MCP-1 Molecular beam MCP-2 FU-Adelaide UL-Liège SU-Tokyo e-gun e- monochromator
9 Crossed-beam experiments-2 electron transfer induced dissociation TOF-1 TOF-2 MCP-2 No absolute cross section values Hollow cathode discharge Supersonic valve MCP-1 CSIC-Madrid UNL-Lisbon TOF-3 MCP-3
10 Calculations Electron and positron scattering in molecular and condensed media Atoms: Model potential representation, Molecules: Independent atom model (IAM), Aditivity rule (AR) with screening corrections (SCAR) and interference terms Additional dipole rotational excitations (FBA) Condensation effects: Atomic and molecular clusters, liquids, solids (IAM-SCAR) Low energy (< 20 ev) extension : Single-Centre Expansion and R-Matrix procedures
![(r)+v pol (r)+i[v abs (r)] V(r)=](/docs-images/89/98544184/images/11-1.jpg "V st (r)+v pol (r)+i[v abs (r)+")
11 Atoms e - + p + Electrons: Positrons: V(r)= V st (r)+v ex (r)+v pol (r)+i[v abs (r)] V(r)= V st (r)+v pol (r)+i[v abs (r)+ V ps (r)]
12 Calculations Electron and positron scattering in molecular and condensed media Atoms: Model potential representation, Molecules: Independent atom model (IAM), Aditivity rule (AR) with screening corrections (SCAR) and interference terms Additional dipole rotational excitations (FBA) Condensation effects: Atomic and molecular clusters, liquids, solids (IAM-SCAR) Low energy (< 20 ev) extension : Single-Centre Expansion and R-Matrix procedures
13 Molecules Differential cross sections d d elastic molecule i, j f i * ij 2 f f f f j sin qr * qr ij i i i j i j sin qr qr ij ij Integral cross sections total molecule atoms total atomi interference interference d i j f i f * j sin qr qr ij ij
14 Calculations Electron and positron scattering in molecular and condensed media Atoms: Model potential representation, Molecules: Independent atom model (IAM), Aditivity rule (AR) with screening corrections (SCAR) and interference terms Additional dipole rotational excitations (FBA) Condensation effects: Atomic and molecular clusters, liquids, solids (IAM-SCAR) Low energy (< 10 ev) extension : Single-Centre Expansion and R-Matrix procedures
15 Condensed matter eff i eff ij i c High Intermediate Low Energy Corrective factor: s= eff /=[1+( c /) p ] 1/p P=-210,5% convergence
16 Calculations Electron and positron scattering in molecular and condensed media Atoms: Model potential representation, Molecules: Independent atom model (IAM), Aditivity rule (AR) with screening corrections (SCAR) and interference terms Additional dipole rotational excitations (FBA) Condensation effects: Atomic and molecular clusters, liquids, solids (IAM-SCAR) Low energy (< 10 ev) extension : Single-Centre Expansion and R-Matrix procedures
17 IAM-SCAR water (H 2 O) 3 cluster Liquid water H 2 O molecule e -, e + -track
18 Some examples of calculations Differential elastic scattering cross sections e-gef 4 Experimental data from H. Tanaka (SU Tokyo) IAM-SCAR calculation
19 Some examples of calculations Total electron scattering cross sections e-ch 4
20 Cross section [10-20 m 2 ] Intensity Elastic DCS (10-20 m 2 ) Example of input data Three main classes of input data are needed: 1. Scattering CS 2. Energy loss distrib. functions 3. Angular distrib. functions Energy [ev] Energy loss [ev] sub-1ev 2 ev ev 15 ev 40 ev ev 300 ev 1 kev 10 kev Angle Uncertainties: 5-20% 10-20% 10-20%
21 Cross section [10-20 m 2 ] Integral CS: 0.1 ev 10 kev 1. Scattering CS Total scattering CS (5-7%) Integral CS for: elastic scattering (10-15%) Ionization (7-10%) electronic excitation (20%) vibrational excit. (20%) rotational excit. (10-15%) neutral dissociation (25%) DEA (10-15%) self-consistency: Σ int. CS = total CS CS table is compiled from typically 15 different sources! example: methane Energy [ev] total cross section elastic collision ionization rotational Electronic excitation DEA neutral dissociation vibrational excitation Energy [ev]
22 Elastic DCS [10-20 m 2 ] Differential CS Angular distrib. functions Elastic DCS Tabulated values from 0 to 180 on a 1 grid from 6 sources Data from experimental sources are extrapolated towards 0 and 180 Inelastic DCS Aim: tabulated form, present source: approximation by empirical formula 2 d ( d d E E ) d ( E) 1E / E d el 1 example: methane 1 ev 0,01 2 ev 5 ev 15 ev 50 ev 200 ev 0, ev kev Angle [degrees] 10 kev
23 e-furfural Energy loss distribution function Electronic Ionisation Vbrational O N
24 Current state of the Madrid data collection Molecules currently included: Water (e, p) Argon (e,p) Nitrogen, Oxygen (e,p) Methane (e) Ethylene (e) Tetrahydrofuran (e) Sulphur hexafluoride (e) Pyrimidine (e, p) Furfural (e) Processes currently included: elastic scattering ionization, Auger e- generation vibrational and rotational excitation (average of existing states) electronic excitation (all states according to EEL spectra) neutral dissociation dissociative electron attachment positronium formation annihilation
25 Example: 10keV electrons through furfural
26 Importance of energy loss uncertainties
27 Importance of elastic scattering
28 140 mm Particle transport data evaluation: 20 ev magnetically confined electrons transmitted through 140 mm length gas (3 mtorr furfural pressure) cell B RFA B B g
29 Particle transport data evaluation: 20 ev magnetically confined electrons transmitted through 140 mm length gas (3 mtorr furfural pressure) cell Rotational cooling and high angle DCS Low angle DCS uncertainties
30 Acknowledgements Madrid Group: F. Blanco, A. Muñoz, L. Ellis- Gibbings Lisbon (UNL): P. Limão-Vieira, F. Ferreira Flinders University (Adelaide): M. Brunger ANU (Canberra): S. Buckman, R. McEachran J. Cook University (Townsville): R. White IOP (Belgrade): B. Marinkovic, Z. Petrovic Open University (UK): J. Gorfinkiel Innsbruck University: F. Gianturco Sherbrooke University: L. Sanche
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