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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

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


Hiroshi tanaka department of physics sophia university tokyo japan

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


Project personnel

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)


A results for the project summary of work plan proposed in 2005

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.


Outlook presented in 2005

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


Hiroshi tanaka department of physics sophia university tokyo japan

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)


Hiroshi tanaka department of physics sophia university tokyo japan

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


Role of nifs network

Role of NIFS NETWORK

NIFS, KAERI, & NFRC

NETWORK

Database Linkage

Research Institute

University

Research Society

Industry

Individual


Hiroshi tanaka department of physics sophia university tokyo japan

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


Hiroshi tanaka department of physics sophia university tokyo japan

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


Hiroshi tanaka department of physics sophia university tokyo japan

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


Hiroshi tanaka department of physics sophia university tokyo japan

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


Summary of activities for database from 2005 to 2008

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


Hiroshi tanaka department of physics sophia university tokyo japan

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


Data needs for electron collision cross section of plasma relevant gases present and future

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


Collaboration

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)


Group members

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


Views from database assessed data on electron collision cross sections

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.


Research sites

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


Electron interactions with molecule

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)


Measurements of electron collision cross sections

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


On going and near future measurements

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


Collision data for molecules by electron impact investigated at sophia university

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)


Hiroshi tanaka department of physics sophia university tokyo japan

  • 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 )


Hiroshi tanaka department of physics sophia university tokyo japan

Toluene:VOC (volatile organic molecule)

C6H5CH3, C6H5CF3

C6H6

PRTR (Pollutant Release and Transfer Register)

Atmospheric Discharge Plasma


Elastic dcs

Elastic DCS

Comparisons of C6H6, C6H5CH3 and C6H5CF3

H. Cho et al., J. Phys. B 34, 1019 (2001).


Hiroshi tanaka department of physics sophia university tokyo japan

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


Hiroshi tanaka department of physics sophia university tokyo japan

Total Cross Section & Resonant Vibrational Excitation


Vibrational excitation functions for the stretching vib modes

Vibrational Excitation Functionsfor the stretching vib. modes


Hiroshi tanaka department of physics sophia university tokyo japan

e-

e-

e-

e-

shape resonance

direct scattering

Shape resonance


Substituting effects on electronic excitation

Substituting effects on Electronic Excitation


Hiroshi tanaka department of physics sophia university tokyo japan

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)


2 optically allowed electronic excitation for atom

2. Optically allowed electronic excitation for Atom


Hiroshi tanaka department of physics sophia university tokyo japan

BEf -scaling proposed by Yong-ki Kim

3. Electronic excitation cross sections in CO


Hiroshi tanaka department of physics sophia university tokyo japan

DCS for v =2 of the A state in CO


Hiroshi tanaka department of physics sophia university tokyo japan

GOS of v =2 of the A state in CO


Hiroshi tanaka department of physics sophia university tokyo japan

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


Hiroshi tanaka department of physics sophia university tokyo japan

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


Hiroshi tanaka department of physics sophia university tokyo japan

Comparisons for the ICS

the scaling & the present data


Iter international thermonuclear reactor

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


Neutral radical detection ionization threshold spectroscopy

e + CH4CH3 + H + e

e + CH3 CH3+ +2e

Neutral Radical Detection-ionization threshold spectroscopy

Table 1. Ionization thresholds


Hiroshi tanaka department of physics sophia university tokyo japan

Non-radiative CH3 Radical

from CH4 by Electron Impact


Hiroshi tanaka department of physics sophia university tokyo japan

Radical production near threshold


Hiroshi tanaka department of physics sophia university tokyo japan

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)


Hiroshi tanaka department of physics sophia university tokyo japan

Comparison of present and optical results

K. Kameta, N. Kouchi, M. Ukai, Y. Hatano

J. Electron Spectrosc. Relat. Phenom. 123, 225 (2002)


Hiroshi tanaka department of physics sophia university tokyo japan

Low Lying3T2 contribution for producing CH3

8.5 eV

1 1T2

+

Other channels

1 3T2


Hiroshi tanaka department of physics sophia university tokyo japan

4s Rydberg

Jahn-Teller

Higher electronic excitation states


Hiroshi tanaka department of physics sophia university tokyo japan

Negative ion formation on CH4 + e

CH4 + e  CH3-

CH2-

CH-

C-

?

gas phase or surface

?


Electron impact cross section from vibrationally excited co2

Electron impact cross sectionfrom vibrationally excited CO2


Hiroshi tanaka department of physics sophia university tokyo japan

Synchrotron Radiation Experiments : hot MoleculesCO2: Molecular Properties

A1 state (bent)

Photon Energy

B1 state (linear)

Energy (arb. units)

1s*core excited states

0deg ARIY spectra

h

2=1

Electronic ground state

2=0

100 180 100

Bond angle (deg)


Hiroshi tanaka department of physics sophia university tokyo japan

Angle resolved ion yield spectra of hot-CO2

 resonance

T. Tanaka et al, PRL 95 203002 (2005)


Hiroshi tanaka department of physics sophia university tokyo japan

Angle resolved ion yield spectra of hot-N2O

in the region of shape resonance

T. Tanaka et a, PRL submitted


Outlook

Outlook

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)

QMSS:

Radical Detection: CHx (X=1,2,3) from CH4

Negative Ion Detection: CH4, F2CO& Condensed-Phase (in progress)

QMSS:

Radical Detection: CHx (X=1,2,3) from CH4

Negative Ion Detection: CH4, F2CO& Condensed-Phase (in progress)

Database prepared for IAEA &NIFS Report

SR:

Inner-shell soft X-ray photoelectron & Auger electron spectroscopy

Excited Molecular Target: vibratinally excited H2, CO2 (in progress)

A revised Database being prepared for AAMOP


Hiroshi tanaka department of physics sophia university tokyo japan

Molecules investigated

A. Fusion Plasma-Related Gases

CH4, C2H6, C3H8, C2H4, C3H6, isomer- C3H4

B. Processing Plasma-Related Gases

CF4, C2F6, C3F8, C3F6cyclo-C4F8, C2F4, C6F6,

CH3F, CH2F2, CHF3 NF3, (SF6 )

SiH4, Si2H6, GeH4, SiF4

F2CO

C. Environmental Issues -Related Gases

CF3Cl, CF3Br,

CF3I, CF2Cl2, CFCl3

CO2, N2O,( H2O), OCS, CS2H2CO,

C6H5X(X=H,CH3,CF3), (CH3)2O, CH3I


Review articles previously published

Review Articles previously published

Review articles after 1990,

1. International Bulletin on Atomic and Molecular Data for Fusion, 42(1992)-58(2000)

published by IAEA,

2. Collision Data Involving Hydro-Carbon Molecules, H. Tawara, Y. Itikawa, H. Nishimura,

H. Tanaka, and Y. Nakamura, NIFS-DATA-6 July (1990)

3. Atomic Data and Nuclear Data Tables 76 (2000) 1

4. One Century of Experiments on Electron-Atom and Molecule Scattering: a Critical

Review of Integral Cross-sections Ⅱ-Polyatomic Moecules,Ⅲ-Hydrocarbons and

Halides, G. P. Karwasz, R. S. Brusa, and A. Zecca,

La Rivista del Nuvo Cimento 24 (1) (4) 2001

5. Analytic Cross Sections for Electron Collisions with Hydrocarbons: CH4, C2H6, C2H4,

C2H2, C3H8, and C3H6, T. Shirai, T. Tabata, H. Tawara, and Y. Itikawa, Atomic Data and

Nuclear Data Tables 80, 147-204 (2002)

6. Interaction of Photons and Electrons with Molecules, M.J.Brunger and S.J.Buckman,

Photon and Electron Interactions with Atoms, Molecules, and Ions, vilI/17, sub-volume

C ed Y. Itikawa, Landorf-Beurnstein (2003, Berlin: Springer) p6-118

7. Collision Processes of C2, 3Hy and C2, 3Hy Hydrocarbons with electrons and Protons

R. K .Janev and D. Reiter, Phys. Plasma 11 (2004) 780

8. Vibrational Excitation of Polyatomic Molecules by Electron Collisions

Y. Itikawa, J. Phys. B: At. Mol. Opt. Phys 37 R1-24 (2004)


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