Known and unknown in electron atom and molecule scattering
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1 Known and unknown in electron atom and molecule scattering Grzegorz P. Karwasz & Kamil Fedus Institute of Physics Faculty of Physics, Astronomy and Applied Informatics, University Nicolaus Copernicus, Torun, Poland Mi Young Song Plasma Technology Research Center, National Fusion Research Institute Osikdo dong, Gunsan si, Jeonbuk, Korea IAEA Decenial Meeting, Daejeon
2 Outline: 1. Rationale: what is needed 2. Experimental methods for electron-molecule cross sections 4. Case study: recommended CSs for e - + CH 4 5. Semiempirical estimations: C, Be, W like species 6. Theoretical progress (ligth targets) 7. State of art.: C, Be, W, Conclusions: how to proceed
3 Rationale: edge and divertor plasma Guillemaut et al. Nucl.Fusion 54 (2014)
4 Rationale: electron T and power irradiated Electron temperature (and density) during three points of density ramp Guillemaut et al. Nucl.Fusion (2014) Power irradiated ( MW) simulation: JET-C <10% JET-ILW factor 3!
5 Carbon sputtering by CH 4 and C 2 H y ions Nakano et al. Nucl.Fusion 54 (2014)
6 Data needed: I Neutrals (H, C, C 2, Be, BeH 2, CH 4 ) 1. Total cross section 2. Partial cross sections: elastic scattering e+a e+a rotational excitation e+ch 4 (J=0) e+ch 4 (J=2) vibrational excitation e+ab(v=0) e+ab(v>0) electron attachment (dissociative) e+ab A - electronic excitation e+a e+a * emission lines: A * A + hv neutral dissociation e+ab A + B + e emisison from dissociation e + AB A * ionization e+a A + +2e + B + B + e + hv dissociative ionization e+ab A + B ionization into excited states e + A (A + ) * + 2e
7 Data needed: II Positive ions (BeH + ) 1.Recombination: A + + e A 1a. dissociative recombination: AB + 2. Partial cross sections: + e A* + B vibrational excitation e+ab(v=0) e+ab(v>0) electronic excitation e+a + e +A +* double ionization e+a + A e
8 Databases
9 Databases
10 Databases
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13 Experimental methods: total attenuation method I = I 0 precision <5% exp(-σnl) H. Nishimura et al., J.Phys. Soc. Japan 72 (2003) 1080 M.-Y. Song et al., to be published B. Goswami et al. PRA 88 (2013) (NF 3 ) NF 3
14 Experimental methods: total H. Nishimura et al., J.Phys. Soc. Japan 72 (2003) 1080 M.-Y. Song et al., to be published B. Goswami et al. PRA 88 (2013) (NF 3 ) NF 3
15 Experimental methods: elastic I. Linert, B. Mielewska, G. King, and M. Zubek, PRA (2006)
16 Experimental methods: excitation (electronic, vibrational) e + O 2 (v=0) e + O 2 (v=0, 1, 2, etc.) Experiments by: I. Linert, M. Zubek (Gdansk) J. Phys. B 39 (2006) M. Khakoo et al. (Fullerton California) M. Allan (Freiburg University)
17 Experimental methods: electronic, vibrational, DA M. Allan, O. Zatsarinny. K. Bartschat, PRA (2011) Kr: experiment and Dirac R matrix
18 Experimental methods: ionization (1) WF 6 WF + 5 > WF 2+ > WF 3 + WF 4 + Accuracy: ±15% R. Basner, M. Schmidt, K. Becker, Int. J. Mass Spectr. 233 (2004) 25
19 Experimental methods: ionization (2) SiCl + from single, double, triple ionization of SiCl 4 B. G. Lindsay et al., JCP 129 (2004), S J King nad S D Price, JCP134 (2011)
20 Dissociation into neutrals (CF 4, CH 3 F ) volatile organotellurides x 3 x 2 x 1 Additivity rule: cross section = sum of paths Motlagh and Moore, JCP109 (1988) 432
21 / ) ( ) ( 3 2 de de E df E E N ef m w m / ) ( ) ( de E f E E N m D m T ), ( ), ( ), ( ), ( - ), ( t n z D t n y t n x D t n z w t n t e L e e T e e r r r r r Diffusion coefficients electronic distribution function n e (r, v, t)
22 Methane: swarm in mixtures 0%, 1.03%, 5.13% Ar Y. Nakamura, in M.-Y.Song et al..
23 Acetylene: swarm beam: vibrational, MTCS Swarm MTCS and vibrational (Nakamura, 2010) seem better than beam (Kochem, 1986)
24 M. Y. Song, J. S. Yoon, H. Cho, Y. Itikawa, G. Karwasz, V. Kukooulin, Y. Nakamura, J. Tennyson, to be published 1. Total cross section: ±5% Review case study: CH 4
25 M. Y. Song, J. S. Yoon, H. Cho, Y. Itikawa, G. Karwasz, V. Kukooulin, Y. Nakamura, J. Tennyson, to be published Review case study: CH 4 2. Momentum transfer (and elastic) cross sections: ±15%
26 M. Y. Song, J. S. Yoon, H. Cho, Y. Itikawa, G. Karwasz, V. Kukooulin, Y. Nakamura, J. Tennyson, to be published 3. Ionization total: ±10% Review case study: CH 4
27 M. Y. Song, J. S. Yoon, H. Cho, Y. Itikawa, G. Karwasz, V. Kukooulin, Y. Nakamura, J. Tennyson, to be published 3a. Ionization partial: ±10% Review case study: CH 4
28 Review case study: CH 4 3a. Ionization partial: channel resolved e.g. e + CH 4 CH H + + 2e or e + CH 4 (CH 4+ ) * + e CH H + or e + CH 4 CH 3 + H + + e + 2e Experimental data (coincidence measurements): Ward et al to be done...
29 M. Y. Song, J. S. Yoon, H. Cho, Y. Itikawa, G. Karwasz, V. Kukooulin, Y. Nakamura, J. Tennyson, to be published Review case study: CH 4 4. Vibrational: we are in troubles
30 Review case study: CH 4 5. Electronic excitation: we were in troubles W. J. Brigg, J. Tennyson, M. Plummer J. Phys. B 47 (2014) R Matrix
31 Review case study: CH 4 6. Rotational excitation: we were in troubles W. J. Brigg, J. Tennyson, M. Plummer, J. Phys. B 47 (2014) R Matrix
32 M. Y. Song, J. S. Yoon, H. Cho, Y. Itikawa, G. Karwasz, V. Kukooulin, Y. Nakamura, J. Tennyson, to be published CH 4 overview
33 M. Y. Song, J. S. Yoon, H. Cho, Y. Itikawa, G. Karwasz, V. Kukooulin, Y. Nakamura, J. Tennyson, to be published C 2 H 2 preliminary
34 WF 6 few data? GK, work in progress
35 Semi empirical methods zero energy cross section: Langevin, Voigth Wannier Allan et al., Advances At. Mol. Phys. (2004)
36 Searching analogies (2): resonances in total cross sections G. Karwasz, K. Fedus, FS&T (2013), experimental data: Szmytkowski and collaborators
37 Semi empirical methods: elastic (MERT) Link between elastic, total, MTCS: in some simple cases, and low energies CH 4 K. Fedus, G. Karwasz, Eur. J. Phys. D (2014)
38 Semi empirical methods: vibrational (Born) Integral cross section (10-20 m 2 ) 10 1 CF 4 0, Electron energy (ev) Elastic: Sakae Mann Total: Field Szmytkowski Jones Zecca Vibrational: Mann Born appr. Ionization: Poll Winters CF + F + Dissociation: Sugai Attachx100
39 Vibrational (Born): transition dipole moments can be calculated SiO
40 Rotational, very low energy limit (Born): Polar molecules: N C Jones et al. Intr. J. Mass Spectr. 277 (2008) 91
41 Ionization: semiempirical formulae Normalized energies: t= E/I, n u n =E kin / I n Only two values needed from QCh Y.-K. Kim and M. E. Rudd, Phys. Rev. A 50 (1994) 3954 G. Karwasz, P. Mozejko, M. Y. Song, Int. J. Mass Spectrometry (2014)
42 Ionization (BEB): CH 4, CH 3 F,... CF 4 Born-Bethe binary-encounter model (i.e. classical collisions) It holds also SF 6 and WF 6! Why important? G. Karwasz, P. Mozejko, M. Y. Song, Int. J. Mass Spectrometry (2014)
43 Ionization (BEB): CH 4, CH 3 F,... CF 4 Born-Bethe binary-encounter model (i.e. classical collisions) It holds also SF 6 and WF 6! Why important? G. Karwasz, P. Mozejko, M. Y. Song, Int. J. Mass Spectrometry (2014)
44 Electron detachment(d M): B 2, BO, O 2, CN ) Deutsche-Mark formalism H. Deutsch et al. Int. J. Mass Spectr. 277 (2008) 151
45 Searching analogies (1): partitioning into elastic & ionization 20 Ionization cross section (10-20 m 2 ) E=100 ev e+no e+n 2 O E=1000 ev e+no e+n 2 O N 2 O + NO + + N 2 N + O + Cross section (10-20 m 2 ) CH 4 Elastic Ionization Inelastic Ne E=100 ev SiH 4 Ar GeH 4 Kr 0 0
46 High energies: in search for additivity rule CH 4, CF 4, SiH 4,... WF 6 CH 2 F 2, SiF 4 H, C, Si,... W... Total cross section (10-16 cm 2 ) 10 ( E) 0 b b E 0 WF 6 GeH 4 Xe SF 6 Total cross section (10-16 cm 2 ) 10 1 CH 4 CH 3 Cl CH 2 Cl 2 CH3 CCl 4 b 0 mol 0 ( b pol at ) Energy (ev) Energy (ev) G. Karwasz et al., PRA (2000)
47 Theoretical progress: resonances in NO (R matrix) Laporta,... J Tennyson, Plasma Sources Sci. Technol. 21 (2012)
48 Swarm analysis: resonances in NO SET8 SET7 10 tot tot SET8 SET7 Cross Section [10-16 cm 2 ] E-3 1 ion elexc 0.1 att E-3 ion elexc att D T /[ev] SET8A Bailey Skinker Lakshminarasim ZLJP SET7_C SET8_C SET8A_C rotfic 1E Energy[eV] rotfic 1E Energy[eV] E/N[Td] M. Josic, J. Mechlińska-Drewko, Z. Petrovic, G. Karwasz, Chem. Phys. Lett. (2003)
49 Overlapping resonances: NO (swarm guess) 10 [10-16 cm 2 ] rez1 rez [10-16 cm 2 ] [10-16 cm 2 ] E Energy [ev] v0 v1 v2 v3 v4 v5 v0 v1 v2 v3 v4 v5 Energy [ev] 1E Energy [ev] M. Josic, J. Mechlińska-Drewko, Z. Petrovic, G. Karwasz, Chem. Phys. Lett. (2003)
50 Theoretical progress - dissociative attachment (C 2 Kohn variational: H 2 ) S. T. Chorou and A. E. Orel, Phys. Rev. A. 77 (2009)
51 S. L. Guberman, J. Chem. Phys. 139 (2013) Also Tennyson and collaborators, PRA (2014) Theoretical progress: dissociative recombination (N e - N * + N * )
52 C 2 - electron detachment, electronic excitation solid line with Born correction broken without Born correction Halnova, Gorkenfield, J Tennyson, JPB 41 (2008) UK Molecular R matrix code: electronic, rotational
53 K Chakrabarti and J Tennyson, Eur. Phys. J. D 66 (2012) 31 UK Molecular R matrix code: electronic, rotational BeH + electronic and rotational excitation
54 K Chakrabarti and J Tennyson, Eur. Phys. J. D 66 (2012) 31 UK Molecular R matrix code: electronic, rotational BeH + electronic excitation
55 BeH + dissociative recombination X 2 Σ + X 2 Σ + Roos,..Orel, PRA 80 (2009) Variational Kohn method σ/e b
56 R Celiberto, R K Janev, D Reiter, Plasma Phys. Control. Fusion 54 (2012) Coulomb Born approximation: cross sections, excitation rates T=0.1 10,000 ev) BeH + electronic and vibrational excitation
57 BeH: electronic and vibrational excitation X 2 Σ + (v=0) A 2 П (v ) Cross section Rate coefficients R Celiberto, K L Baluja and R K Janev, Plasma Sources Sci. Technol. 22 (2013) Mott Massey Schr. eq.
58 Metals: Hg, Au, Ru Au, Y, Ru, Ag Hg K. Jost and B. Ohnemus, Phys. Rev. A 19 (1979) 641 A. Z. Msezane, Z. Felfli, D Sokolovski J. Phys.: Conf Series, 388 (2012) Thomas Fermi potential
59 Metal molecules (B 2 ): electronic excitation R-Matrix
60 Conclusions state of art 1. Total cross sections (for easy molecules) OK 2. Elastic (and therefore total also): theory OK 3. Vibrational: theory on a promising way 4. Ionization: abundant data and models 5. Dissociative attachment (and dissociative neutralization) theory proves OK, work needed 6. Electronic excitation (and dissociation) remains most challenging
61 Conclusions (2) - perspectives: 1. Physical cross sections still needed 2. Chemical cross sections even more 3. Reviews for new targets: Be, BeH 2, W? 4. Simple theories and scalling laws useful 5. Advanced theories at reach 6. Lab experiments still needed 7. and ITER-like experiment even more constructing cooperative networks
62 Acknowledgments:
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