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Hiroshi Tanaka Department of Physics Sophia University, Tokyo, JAPAN

Electron Collision Data of C-H &C-F Compound Molecules for Plasma Modeling Present Status of Our Research Proposal. Hiroshi Tanaka Department of Physics Sophia University, Tokyo, JAPAN.

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Hiroshi Tanaka Department of Physics Sophia University, Tokyo, JAPAN

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  1. Electron Collision Data of C-H &C-F Compound Molecules for Plasma ModelingPresent Status of Our Research Proposal Hiroshi Tanaka Department of Physics Sophia University, Tokyo, JAPAN 2nd Research Co-ordination Meeting of the IAEA’s Co-ordinated Research Program on” Atomic and Molecular Data for Plasma Modeling” IAEA, Vienna, Austria 19 Jun. 2007

  2. TITLE OF RESEARCH TOPIC proposed 2005-2006 Electron Collision Data of C-H Compound Molecules for Plasma Modeling 2007 Electron Collision Data of C-H & C-F Compound Molecules for Plasma Modeling

  3. PROJECT PERSONNEL Chief Scientific Investigator: Hiroshi TANAKA (Prof. Sophia Univ. JAPAN) Other Supporting Scientific Staff: Masamitsu HOSHINO (Dr. Sophia Univ. JAPAN) Mineo KIMURA (Prof. Kyushu Univ. JAPAN) Michael J. BRUNGER (Prof. Flinders Univ. AUSTRALIA) Stephen J. BUCKMAN (Prof., Australian Nat’l Univ. AUSTRALIA) Casten MAKOCHEKANWA (Dr. Australian Nat’l Univ. AUSTRALIA ) Hyuck CHO (Prof. Chungnam Nat’l Univ. South KOREA)

  4. A: Results for the projectSummary of WORK PLAN proposed (in 2005) Year 1: Evaluation and analysis of related data available in literature but scattered in different places all over the world within the framework of IAEA International Bulletin on Atomic and Molecular Data for Fusion. Year 2: Compilation and addition of new data from our group as well as from other research groups to the database. In the same process, data from our group will be systematically compiled for the more than 30 molecules studied so far for the collision processes: elastic, vibrational and electronic excitations, and total cross sections. Year 3: Proposal of new directions for producing missing but necessary experimental and theoretical data for these processes related to fusion and plasma processing plasmas.

  5. Outlook(presented in 2005) EELS: Elastic Scattering: C3H6C3F6 COF2 Vibrational Excitation : C3H6C3F6 COF2 Electronic Excitation : C3F6 COF2 (H2O, DNA bases) QMSS: Radical Detection: CHx (X = 30) from CH4 Our Data Base to be prepared in IAEA,NIFS Report, and AAMOP

  6. Results (publication list related to IAEA) 1) Experimental and theoretical elastic cross sections for electron collisions with the C3H6isomers, C. Makochekanwa et al, J. Chem. Phys. 124 024323-1 (2006) 2) Experimental observation of neutral radical formation from CH4 by electron impact in the threshold region, C. Makochekanwa et al, Phys. Rev. A 74 042705 (2006) 3) Low energy electron energy-loss spectroscopy of CF3X (X=Cl, Br), M. Hoshino et al, J. Chem. Phys. 126 024303 (2007) 4) Electron and positron scattering from 1,1-C2F2H2, C. Makochekanwa et al, J. Chem. Phys.126 164309-1 (2007)

  7. Activities on Data Compilation Our Data Base has been prepared as IAEA & NIFS Report, and a revised version will be arranged for IAEA Bulletin, Ad. At. Mol. Opt. Phys, or J. Chem. Phys. Data The Projects for NIFS (2003-2006) and JAERA(2004-2006), in Japan, were accomplished in the last fiscal year, this March

  8. Role of NIFS NETWORK ＮＩＦＳ, KAERI, & NFRC ＮＥＴＷＯＲＫ Database Linkage Research Institute University Research Society Industry Individual

  9. Report for Database for electron collision with polyatomic molecules IAEA & NIFS report (to be submitted): Elastic Differential Cross Sections for Electron Collisions with Polyatomic Molecules IAEA bulletin (being prepared): Database for Electron Collisions with Polyatomic Molecules: Elastic- and Resonant Vibrational Excitation-Differential Cross Sections

  10. IAEA & NIFS Report (2007) Elastic Differential Cross Sections for Electron Collisions with Polyatomic Molecules M. Hoshino1, H. Kato1, C. Makochekanwa1, 2, S.J. Buckman2, M. J. Brunger3, H. Cho4, M. Kimura5, D. Kato6, I. Murakami6, T. Kato6, and H. Tanaka1 1Department of Physics, Sophia University, Tokyo 102-8554, Japan 2Center for Antimatter-Matter Studies, Australian National University, Canberra ACT 0200, Australia 3Center for Antimatter-Matter Studies, Flinders University, Adelaide SA 5001, Australia 4Department of Physics, Chungnam National University, Daejeon 305-764, Korea 5Graduate School of Sciences, Kyushu University, Fukuoka 812-8581, Japan 6National Institute of Fusion Science, Toki 509-5292, Japan 1 Introduction 2 Definition of Cross Sections 3 Experimental Techniques for Precision Measurement of Elastic DCS 4 Benchmark Cross Section for Elastic DCS A. Fusion Plasma-Related Gases B. Processing Plasma-Related Gases C. Environmental Issues-Related Gases 5 Concluding Remarks This work is supported partially by the IAEA, CUP, MEXT, and ARC

  11. List of Molecules tabulated in this report A. Fusion Plasma-Related Gases CH4, C2H6, C3H8, C2H4, C3H6, isomers-C3H4 B. Processing Plasma-Related Gases CF4, C2F6, C3F8, C3F6, cyclo-C4F8, C2F4, C6F6, CH3F, CH2F2, CHF3, CF3I NF3, SF6 SiH4, Si2H6, GeH4 C. Environmental Issues -Related Gases CF3Cl, CF3Br H2O, CO2, N2O

  12. New Version for IAEA Bulletin , Ad. At. Mol. Opt. Phys., or J. Chem. Phys. Data Database for Electron Collisions with Polyatomic Molecules: Elastic- and Resonant VibrationalExcitation-Differential Cross Sections M. Hoshino1, H. Kato1, C. Makochekanwa1, 2, S.J. Buckman2, M. J. Brunger3, H. Cho4, M. Kimura5 and H. Tanaka1 1Department of Physics, Sophia University, Tokyo 102-8554, Japan 2Center for Antimatter-Matter Studies, Australian National University, Canberra ACT 0200, Australia 3Center for Antimatter-Matter Studies, Flinders University, Adelaide SA 5001, Australia 4Department of Physics, Chungnam National University, Daejeon 305-764, Korea 5Graduate School of Sciences, Kyushu University, Fukuoka 812-8581, Japan 1 Introduction 2 Definition of Cross Sections 3 Experimental Techniques for Precision Measurement of Elastic DCS 4 Benchmark Cross Section for Elastic DCS A. Fusion Plasma-Related Gases B. Processing Plasma-Related Gases C. Environmental Issues-Related Gases 5 Resonant Vibrational Excitations 6 Concluding Remarks This work is supported partially by the IAEA, CUP, MEXT, and ARC

  13. SUMMARY of ACTIVITIES for DATABASE from 2005 to 2008 Target Molecules: H-C Molecules produced from the internal wall materials of fusion chambers H-C & C-F Molecules for plasma processing Research directions for the first two years: 2005: compilation and analysis of data already available in literature that relates to this filed of plasma modeling 2006: analyzing recent data from our collaboration group in conjunction with related data from other laboratories on cross sections from these molecules Our Database compiled is restricted only to our own elastic DCS

  14. continued Research directions for 2008 and in future: 2008: propose directions for experimentalists and theorists to come up with new cross section data that would make the database for each molecule as complete as feasible as relates to the application to the fusion- and plasma processing- plasmas (proposed 2005) Furthermore, being proposed as follows: Experimental Verification for BEf - Scaling Law in Electron-Molecule Collision

  15. B: Progress in the project Data Needs forElectron collision cross section of plasma-relevant gases –present and future H.TANAKA and M. HOSHINO Department of Physics Sophia University Tokyo, Japan 2ndResearch Co-ordination Meeting of the IAEA’s Co-ordinated Research Program on ” Atomic and Molecular Data for Plasma Modeling” IAEA, Vienna, Austria 19 Jun. 2007

  16. Collaboration International Chugnam National University ( Prof. Cho S. Korea) Australian National University (Prof. Buckman AU) Flinders University of Southern Australia (Prof. Brunger AU) The Open University (Prof. Mason UK) NIFS (Dr. Y.-ki Kim deceased) Domestic Kyushu University (Prof. Kimura, Collaboration Theoretical) NIFS (Prof. Kato under the Japan-Korea CUP program) JAERI (Dr. Kubo under the Fusion Plasma Project in Japan) Tohoku University(Prof. Ueda, SR experiment at Spring-8) RIKEN (Prof. Yamazaki, Highly Charged Ion Research)

  17. Group Members Dr. M. Hoshino (Assist. Prof.) : T. Tanaka (D3) : SR Experiment H. Kato (D2) : EELS H. Kawahara (M1) : EELS Y. Nagai (M1) : EELS Kobayashi (M1) : Threshold Electron Spectroscopy by TOF Tomita (M1) : Positron Experiment Ishii (M1) : Negative Ion & LEED ( now in US) Kanazawa( M1) : Capillary Experiment on Highly Charged Ion

  18. Views from Databaseassessed data on electron collision cross sections Data users in various application fields * fusion science * astrophysics * industrial plasmas * environmental physics * medical (radiotherapy) etc. Data provide Data providers (Atomic physicists) * theory * experiment Hard to find or request data Data requests Data search for check Data provide Data needs Data search Data provide feedback Data centers data compilation data evaluation (important but not easy) dissemination and updating of database retrievable online database = easy to access, use, find data International A&M data center network IAEA, NIFS, NIST, ORNL, GAPHIOR, etc.

  19. Research Sites Sophia electron positron Atom Molecule scattered electron photon ejected electron secondary-photo -Auger-electron SPring-8 Surface ion positive / negative ion, radical Science Univ. of Tokyo Photon Factory RIKEN

  20. Electron Interactions with Molecule Collision Processes of Interest Quantitative Differential Cross Section Measurements Electron Energy-loss Spectroscopy (EELS): Elastic Scattering DCS Resonant Phenomena in Vibrational Excitation Electronic Excitation Process, GOS Quadra- Pole- Mass Spectroscopy (QMSS) Non-radiative Dissociation Products (Threshold Ionization Spectroscopy) Dissociative Attachment Processes Low Energy Electron Diffraction (LEED) Surface and Phase Transition (previously presented in 2005)

  21. Measurements of electron collision-cross sections Definition of various Cross Section Transmission experiment Crossed beam method ※Upper limit of cross sections ・Differential Cross Section for channel “n” ・Integral and Momentum transfer Cross Section Boltzmann equation ・Total Cross Section Swarm experiment

  22. On-going andNear -futureMeasurements EELS: Elastic Scattering: (CH3)O, C6H5 X (X=H, CH3, CF3) Vibrational Excitation : (CH3)O, C6H5X (X=H, CH3, CF3), CH3X (X=I, Br), (CH3)O Electronic Excitation : H2,CO, NO, H2O, C6H5 X (X=H, CH3, CF3) CH3X(X=I, Br) Excited Molecular Target: vibratinally excited H2, CO2 (in progress) QMSS: Radical Detection: CHx (X=1,2,3) from CH4 Negative Ion Detection: CH4, F2CO & Condensed-Phase (in progress) LEED: Anti-ferromagnetic Surface: NiO, CoO, FeO(in progress) SR: Inner-shell soft X-ray photoelectron & Auger electron spectroscopy

  23. Collision Data for Molecules by Electron Impactinvestigated at Sophia University CH4, C2H6, C3H8, C2H4, C3H4, C3H6 CF4, C2F6, C3F8, C2F4, c-C4F8, C6F6,C3F6 CF3H, CF2H2, CFH3, CH3I, CH3Br CF3Cl, CF3Br, CF3I CF2Cl2, CFCl3, 1,1-C2F2H2 SiH4, Si2H6, SiF4, GeH4 NF3, C60, C6H6, C6H5CH3, C6H5CH3, (CH3)2CO N2O, CO2, COS, H2O, CS2, XeF2, HCN H2CO H2, CO, N2, NO, He (molecules marked pink after the 1st RCM)

  24. EELS • Why (CH3)2O and C6H5 X (X=H, CH3, CF3)? • (CH3)2O: Alternative of the car fuel • C6H5CH3 and C6H6:Volatile Organic Molecule (VOC), • Chemical Hazard regulated under the PRTR • (Pollutant Release and Transfer Register )

  25. Toluene:VOC (volatile organic molecule) C6H5CH3, C6H5CF3 C6H6 PRTR (Pollutant Release and Transfer Register) Atmospheric Discharge Plasma

  26. Elastic DCS Comparisons of C6H6, C6H5CH3 and C6H5CF3 H. Cho et al., J. Phys. B 34, 1019 (2001).

  27. Energy Loss Spectrum of Toluene - vibrational excitation Loss 0.17eV CH3umbrella mode CH3 asym bending aromatic C=C Loss 0.38eV aromatic C-H streching CH3 asym streching sym streching

  28. Total Cross Section & Resonant Vibrational Excitation

  29. Vibrational Excitation Functionsfor the stretching vib. modes

  30. e- e- e- e- shape resonance direct scattering Shape resonance

  31. Substituting effects on Electronic Excitation

  32. BEf -scaling proposed by Yong-ki Kim 1. Ionization cross section Deduction of unavailable data Y.-K. Kim and M. E. Rudd, Phys. Rev. A 50, 3954 (1994)

  33. 2. Optically allowed electronic excitation for Atom

  34. BEf -scaling proposed by Yong-ki Kim 3. Electronic excitation cross sections in CO

  35. DCS for v =2 of the A state in CO

  36. GOS of v =2 of the A state in CO

  37. Concepts of Yong –ki Kim’s Theory We use the BEf - scaling on Born where T = incident energy of the electrons B = Binding energy E = Excitation Energy faccu = accurate optical oscillator strength (OOS) value fBorn = value of the optical oscillator strength obtained from the same wavefunctions used to calculate Born

  38. Scaling parameters for CO Generalised oscillator strengths (GOS) for the A1(=7)X1+(=0) excitation of CO are available from Chantranupong et al The GOS must be integrated over angles (≡momentum transfer Ka0) to get Born. This is achieved using the analytic formula of Vriens with one fitting constant a: Here we also use the accurate OOS for the A1 state from Berkowitz

  39. Comparisons for the ICS the scaling & the present data

  40. ITER (International Thermonuclear Reactor) Data Needs for Carbon impurities (H/D-C molecules) produced by physical and chemical sputtering CH/D3, CH/D4, C2H/D2, C2H/D4, C2H/D6, C3H/D8 Vibrationally (Hot) excited Molecules H2, D2

  41. e + CH4CH3 + H + e e + CH3 CH3+ +2e Neutral Radical Detection-ionization threshold spectroscopy Table 1. Ionization thresholds

  42. Non-radiative CH3 Radical from CH4 by Electron Impact

  43. Radical production near threshold ？

  44. ― Optical excitation spectrum Electronic excitation of CH4 by electron impact Threshold Energy 1 1T2 1 3T2 1 3T2: 7.5 eV Ethr 1 1T2:8.5 eV H.H.Brongersma and L. J. Oosterhoff, Chem. Phys.Lett. 3 437 (1969)

  45. Comparison of present and optical results K. Kameta, N. Kouchi, M. Ukai, Y. Hatano J. Electron Spectrosc. Relat. Phenom. 123, 225 (2002)

  46. Low Lying3T2 contribution for producing CH3 8.5 eV 1 1T2 + Other channels 1 3T2

  47. 4s Rydberg Jahn-Teller Higher electronic excitation states

  48. Negative ion formation on CH4 + e CH4 + e  CH3- CH2- CH- C- ? gas phase or surface ?

  49. Electron impact cross sectionfrom vibrationally excited CO2

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