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New Contributions to A+M Databases for Plasma Modeling. R.K. Janev Macedonian Academy of Sciences and Arts, Skopje, Macedonia. IAEA RCM on A+M data for plasma modeling, Nov. 17-19, 2008. Outline:. Electron impact processes: - Excitation of A, B, C, electronic states of CH; - PowerPoint PPT Presentation
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New Contributions to A+M Databases for Plasma Modeling
R.K. JanevMacedonian Academy of Sciences and
Arts, Skopje, Macedonia
IAEA RCM on A+M data for plasma modeling, Nov. 17-19, 2008
Outline:
• Electron impact processes: - Excitation of A, B, C, electronic states of CH; - Dissociative electron attachment on H2(v) in
the 14 eV energy region• State-selective electron capture in H(1s) –
fully stripped ion collisions• Electron loss cross sections of Liq+ , Beq+ , Bq+
and Cq+ ions colliding with H and H+
e-impact excitation of A2∆,B2Σ-,C2 Σ-
states of CH: 0-0 transitions(collaboration with R. Celiberto and D. Reiter)
Cross sections: ** E ≤ 10 eV: R-Matrix (Baluja, Msezane, J.Phys.B: 34, 3157 (2001)) ** E ≥ 20 eV: Bethe –Born ** 10 eV ≤ E ≤ 20 eV: interpolation
Basis for Bethe-Born calculations:
Potential energy curves, excitation energies, dipole transition moments:
X2Π → A2∆ : Larsson, JCP (1983)
X2Π → B2Σ-,C2 Σ- : Dishoeck, JCP (1986)
Potential energy curves
Dipole transition moments
v-v’ transitions: scaling
σX,Fv,v’ (x) ~ (1/x )(1/∆EX,F
v,v’) MX,Fv,v’ (Born)
x = E/∆EX,Fv,v’ , MX,F
v,v’ = |<v’|D(R )|v>|2
σX,Fv,v’ =(∆E0,0’/∆Ev,v’ )X,F (Mv,v’ / M0,0’)X,F σX,F
0,0’ (x)
F = A, B, C
Dissociative electron attachment on H2(v) near 14 eV
(collaboration with R. Celiberto, J. Wadehra and A. Laricchiuta)
e + H2(X;v) → H2−(2Σg
+) → H−(1s2) + H(2s)
** Feshbach resonance with a, c triplets and C, EF singlets as parent states;
** Er(R)and Γ(R) determined by Stibbe, Tennyson (J.Phys.B, 1998) for R ≤ 4a0
Method:
• Resonace theory with local complex potential;
• Exrapolation of S&T data for R ≥ 4a0;
• RVE calculations with this extrapolation gave good agreement with Gomer and Read exp. data
Potential energy curves
V=5
V=10
State-selective electron capture in H(1s) - AZ+ and He2+ -He+ collisions
(collaboration with J.G. Wang and L. Liu, Beijing)
• AZ+ = H+, He2+ , C6+ , O8+
• He+ = He+(1s), He+(2s)
• Method: AOCC with extremely large expansion basis (the largest to date)
Atomic-orbital close-coupling method
ˆ( ) ( ) ( )k rlklm l k lmr N r e Y r
( ) ( )nlm nk klmk
r c r
2
2
( 1/2 1/8 )
(1/2 1/8 )
( , ) ( ) ( )
( ) ( )
A i r ti i
i
B i r tj j
j
r t a t r e
b t r e
( ) ( , ) 0,H i r tt
21
( ) ( )2 r A A B BH V r V r
( )i A SB HA KB *( )i B S A KA HB
1( ) , ( ) 0i i ja b
2, 0
2 | ( ) |exc i ia bdb
2
, 02 | ( ) |cx j jb bdb
Cross sections for excitation, capture and ionization
Initial conditions
Close-coupling equations
Used AO basis sets• H+ + H: 10P/156H (excitation) (icludes 99ps) 156P/10 H (charge exchange)
• He2++ H: 20P/156H (exc); 156P/20 (CX)
• C6+ + H: 120P/4H (CX) (before: 35P/1H)
• O8+ + H: 84P/4H (CX) (before: 45P/1H)
Part : HⅠ ++H(1s) collision system
0 50 100 150 20010-4
10-3
10-2
10-1
100
101
1s(present) 2s 2p
1s(Kuang)
Energy (keV/u)
ex(1
0-1
6cm
2 )
2s 2p
Electron capture to 1s, 2s and 2p states of H
0 20 40 60 80 100 120 1400.00
0.04
0.08
0.12
0.16
0.20
present
Energy (keV/u)
2s(1
0-1
6cm
2 )
Kuang
Ford
Energy behavior of 2s excitation cross section.
0,0
0,2
0,4
0,6
0,8
1,0
0 20 40 60 80 100 120 140
present
Kuang
Energy (keV/u)
2p(1
0-1
6cm
2 )
Detleffsen Ford
Energy behavior of 2p excitation cross section
0 50 100 150 200 250
10-3
10-2
present
Energy (keV/u)
3s(1
0-1
6cm
2 )
Ford
Kuang
Energy behavior of 3s excitation cross section
0.00
0.05
0.10
0.15
0.20
0 50 100 150 200 250
present
Ford
Energy (keV/u)
3p(1
0-1
6cm
2 )
Kuang
Detleffsen
Energy behavior of 3p excitation cross section
0.00
0.01
0.02
0.03
0.04
0.05
0 50 100 150 200 250
present
Energy (keV/u)
3d(1
0-1
6cm
2 )
Ford
Kuang
Energy behavior of 3d excitation cross section
0 50 100 150 200 250 300
10-3
10-2
10-1
100
101
1s Kuang 2s Kuang 2p Kuang
1s(present) 2s(present) 2p(present) 3s(present) 3p(present) 3d(present)
Energy (keV/u)
(10
-16cm
2 )
Part : HeⅡ 2+ + H(1s) collision system:
Energy dependence of state-selective cross sections for electron capture to 1s, 2l, 3l and 4l states of He+.
0 50 100 150 200 250 300
10-3
10-2
10-1
100
101
n=1 n=2 n=3 n=4
Energy (keV/u)
(1
0-1
6cm
2 )
Partial electron capture cross sections to He+(n), n = 1, 2, 3, 4.
100 101 102
10-1
100
101
present
Kuang
Energy (keV/u)
tot(1
0-16 cm
2 )
Shah
Total charge transfer cross section for He2++H (1s) collision
0,0
0,5
1,0
1,5
2,0
2,5
3,0
0 60 120 180 240 300
present
Fritsch
Energy (keV/u)
2p(1
0-1
6cm
2 )
Hughes Kuang
Energy behavior of 2p excitation cross section
0 60 120 180 240 3000.00
0.05
0.10
0.15
0.20
0.25
0.30
0.35
present
Energy (keV/u)
3p(1
0-1
6cm
2 )
Kuang
Fritsch
Energy behavior of 3p excitation cross section
Part : CⅢ 6+ + H(1s) collision system
1
10
100 101 102
present
Energy (keV/u)
(10
-16 cm
2 )
Kimura Green
Partial electron capture cross section to C5+(n=5)
100 101 102
101
present
Fritsch
Energy (keV/u)
4l(1
0-1
6cm
2 )
Kimura
Green
Partial electron capture cross section to C5+(n=4)
100 101 102
10
20
30
40
50
present
Meyer
Energy (keV/u)
tot(1
0-16 cm
2 )
Kimura Green
Total electron capture cross sections for C6++H (1s) collisions
10-1
100
101
10-1 100 101
n=5
n=6
n=4
(b)
(10
-16 cm
2 )
Energy (keV/u)
n=5(Fritsch) n=6(Fritsch) n=4(Fritsch)
n=5(Kimura) n=6(Kimura)
n=5(Lee) n=6(Lee)
n=4(Shipsey) n=5(Shipsey) n=6(Shipsey)
Part : OⅣ 8++H(1s) collision system
Partial electron capture cross sections to O7+(n), n=4, 5, 6.
10-4
10-3
10-2
10-1
100
100 101 102
4s(present) 4p 4d 4f
4s(Fritsch) 4p 4d 4f
Energy(keV/u)
(1
0-16 cm
2 )
4s(Shipsey) 4p 4d 4f
Energy dependence of state-selective cross sections for electron capture to 4l states of O7+
10-1
100
101
100 101 102
5s(present) 5p 5d 5f 5g
5s(Fritsch) 5p 5d 5f 5g
Energy(keV/u)
(1
0-1
6cm
2 )
5s(Shipsey) 5p 5d 5f 5g
State-selective cross sections for electron capture to 5l states of O7+
10-1
100
101
100 101 102
6s(present) 6p 6d 6f 6g 6h
6p(Fritsch) 6d 6f 6g 6h
Energy(keV/u)
(1
0-16 cm
2 )
6s(Shipsey) 6p 6d 6f 6g 6h
State-selective cross sections for electron capture to 6l states of O7+.
20
40
60
80
100
10-1 100 101
present
tot(
10-1
6cm
2 )
Energy (keV/u)
Fritsch
Kimura T. G. Lee
Meyer
M. Bendahman Shipsey
Total charge transfer cross sections for O8++H (1s) collisions
Part : HeⅤ 2+ + He+(1s), He+(2s) collision systems
100 101 102
10-4
10-3
10-2
10-1
100
101
1s 2s 2p 3s 3p 3d
Energy (keV/u)
ex(1
0-1
6cm
2 )State-selective cross sections for He2++He+(1s)→ He+(nl) +He2+.
100 101 102
10-3
10-2
10-1
100
101
n=1 n=2 n=3
Energy (keV/u)
ex(1
0-1
6cm
2 )
Partial charge transfer cross sections for He2++He+(1s)→ He+(n) +He2+, n=1, 2, 3.
10-2 10-1 100 101 1020
1
2
3
4
5
6
7
8
Melchert
present
Bardsley
Dickinson
Bates
E (keV/u)
tot(1
0-16 cm
2 )
Total electron-capture cross section for He2++He+(1s) → He+ +He2+
101 102
10-2
10-1
100
101
1s 2s 2p 3s 3p 3d
Energy (keV/u)
ex(1
0-1
6 cm2 )
State-selective cross sections for He2++He+(2s)→ He+(nl) +He2+
101 10210-3
10-2
10-1
100
101
n=1 n=2 n=3 n=4
Energy (keV/u)
ex(1
0-16 cm
2 )
Partial charge transfer cross sections for He2++He+(2s)→ He+(n) +He2+, n = 1, 2, 3, 4.
101 1020
5
10
15
20
25 to
t (10
-16 cm
2 )
E (keV/u)
Total electron capture cross section for He2++He+(2s)→ He+ + He2+
101 102
10-2
10-1
100
1s 3s 3p 3d
2px0.001
Energy (keV/u)
exc(1
0-1
6cm
2 )
Cross sections for 2l and 3l excitation He2++He+(2s) collisions