Atomic structure and radiative data calculations for …...2014/12/16 · Atomic structure and...
Transcript of Atomic structure and radiative data calculations for …...2014/12/16 · Atomic structure and...
Faculty of SciencesFaculty of Sciences
Pascal Quinet
Astrophysics & Spectroscopy
AtomicAtomic structure structure andand radiative dataradiative data
calculationscalculations for for heavyheavy elementselements ofof
interestinterest in fusion plasma in fusion plasma researchresearch
TheoreticalTheoretical challenges challenges
andand recentrecent advancesadvances
Université de Mons
Introduction – Motivations
2P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Fifth row LanthanidesSixth row
Université de Mons
Introduction – Motivations
3
Fifth row Lanthanides
4fknl
4fk-1nln’l’
4fk-2nln’l’n’’l’’
…
Sixth row
4dknl
4dk-1nln’l’
4dk-2nln’l’n’’l’’
…
5dknl
5dk-1nln’l’
5dk-2nln’l’n’’l’’
…
Nb I (Z=41)[Odd configurations]
Er II (Z=68)[Odd configurations]
180
180
346346
213
213
943
45
141
2607 levels41
7591628 69
2
589
3088 levels
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
Introduction – Motivations
4
Fifth row Lanthanides
4fknl
4fk-1nln’l’
4fk-2nln’l’n’’l’’
…
Sixth row
4dknl
4dk-1nln’l’
4dk-2nln’l’n’’l’’
…
5dknl
5dk-1nln’l’
5dk-2nln’l’n’’l’’
…
Collapse of the 4f orbital
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Introduction – Motivations
5
Fifth row Lanthanides
4fknl
4fk-1nln’l’
4fk-2nln’l’n’’l’’
…
Sixth row
4dknl
4dk-1nln’l’
4dk-2nln’l’n’’l’’
…
5dknl
5dk-1nln’l’
5dk-2nln’l’n’’l’’
…
Very complex spectroscopic structures (unfilled 4d, 5d, 4f shells)
à little investigated up to now (both theoretically and experimentally)
Interest in many other fields :
- Astrophysics (CP stars, nucleosynthesis, …)
- Solid state physics (doped crystals, …)
- New light sources (lasers, lamps, …)
- Plasma physics (fusion, ITER, …)
Progress in computers & laser spectroscopy
à New systematic investigations possible
χLupi
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
Theoretically and experimentally...
Determination of atomic data
6
Atomic structure parameters
• Energy levels, Ek, Ei
• Transition energies, ∆Eki
• Wavelengths, λki
Radiative parameters
• Transition probabilities, Aki
• Oscillator strengths, fik
• Radiative lifetimes, τk = 1/Σi Aki
E
Ek
Ei
Aki , fik
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Relativistic Hartree-Fock method (HFR)(R.D. Cowan, The Theory of Atomic Structure and Spectra, Univ. California Press, Berkeley, 1981)
Theoretical approach
7
Based on the Schrödinger equation (atom with N electrons)
+−∇−= ∑∑
<= ij iji
i
N
i r
e
r
Ze
mH
0
2
0
22
2
1 442 πεπε
hΨ=Ψ EH with
Central field approximation
)(...)()(
............
)(...)()(
)(...)()(
!
1),...,,(
21
22221
11211
21
NNNN
N
N
NN
qqq
qqq
qqq
qqq
ϕϕϕ
ϕϕϕ
ϕϕϕ
=Ψ
)(),()(1
)( ,2/1 σqslsl mlmnlmnlm YrP
rχφθϕ =
Slater determinant
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
Relativistic Hartree-Fock method (HFR)(R.D. Cowan, The Theory of Atomic Structure and Spectra, Univ. California Press, Berkeley, 1981)
Theoretical approach
8
Hartree-Fock equations
)()(4
)()(
)(4
)()(42
)1(
2
0
2*
0
22
0
2
2
2
2
22
iiiijj
ij
jijjmm
ij
iij
ij
jj
ij
ii
ii
ii
i
rPErPdr
erPrP
rPdr
erPrP
r
Ze
mr
ll
dr
d
m
jsis=
−
+
−
++−
∫∑
∫∑
≠
≠
τπε
δδ
τπεπε
hh
Resolution of Hartree-Fock equations
Iterative method à self-consistent field method
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Relativistic Hartree-Fock method (HFR)(R.D. Cowan, The Theory of Atomic Structure and Spectra, Univ. California Press, Berkeley, 1981)
Theoretical approach
9
Multiconfiguration approach
Relativistic effects
Included perturbationaly (spin-orbit, mass-velocity, Darwin term)
b
k
b
b
k a Ψ=Ψ ∑
Good agreement with fully relativistic methods
Ab initio or semi-empirical approach
Experimental energy levels can be used to optimize the radial parameters
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
Relativistic Hartree-Fock method (HFR)(R.D. Cowan, The Theory of Atomic Structure and Spectra, Univ. California Press, Berkeley, 1981)
Theoretical approach
10
Multiconfiguration approach
b
k
b
b
k a Ψ=Ψ ∑Example : Lu III (Lu2+)
(Ground config. : [Xe]4f145s25p66s)
Intravalence correlation
(up to n=6, l=3)
Even parity
5s25p66s
5s25p65d
5s25p66d
Odd parity
5s25p66p
5s25p65f
5s25p66f
Core-valence correlation (with 5s, 5p)
Even parity
5s25p55d5f
5s25p55d6p
5s25p55d6f
5s25p55f6s
5s25p55f6d
5s25p56s6p
5s25p56s6f
5s25p56p6d
5s25p56d6f
5s5p65d2
5s5p65f2
5s5p66s2
5s5p66p2
5s5p66d2
5s5p66f2
5s5p65d6s
5s5p65d6d
5s5p65f6p
5s5p65f6f
5s5p66s6d
5s5p66p6f
Odd parity
5s25p55d2
5s25p55f2
5s25p56s2
5s25p56p2
5s25p56d2
5s25p56f2
5s25p55d6s
5s25p55d6d
5s25p55f6p
5s25p55f6f
5s25p56s6d
5s25p56p6f
5s5p65d5f
5s5p65d6p
5s5p65d6f
5s5p65f6s
5s5p65f6d
5s5p66s6p
5s5p66s6f
5s5p66p6d
5s5p66d6f+5 levels 885 levels 904 levels6 levels
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Core-polarization effects (HFR + CPOL)(see e.g. Quinet et al., M.N.R.A.S. 307, 934, 1999; Quinet et al., J. Alloys Compd 344, 255, 2002)
11
Intravalence correlation considered within a configuration interaction scheme
Core-valence correlation represented by a core-polarization model potential
depending on two parameters (dipole polarizability αd and cut-off radius rc)
∑= +
−=n
i ci
idP
rr
rV
1322
2
1)(2
1α
∑> ++
−=ji cjci
ji
dPrrrr
rrV
2/322222)])([(
.rr
α
∫∞
0
'' )()( drrPrrP lnnl ∫∞
+−
0
''2/322)(
)(1)( drrP
rrrrP ln
c
dnl
α
Correction to the dipole radial integral
replaced by
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
Core-polarization effects (HFR + CPOL)(see e.g. Quinet et al., M.N.R.A.S. 307, 934, 1999; Quinet et al., J. Alloys Compd 344, 255, 2002)
12
Ionic
core
Ionic
core
Core-polarization
Core-penetration
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Semi-empirical optimization(R.D. Cowan, The Theory of Atomic Structure and Spectra, Univ. California Press, Berkeley, 1981)
13
Radial parameters (average energies, electrostatic integrals, spin-orbit
parameters) adjusted in order to minimize the discrepancies between
computed Hamiltonian eigenvalues and experimental energy levels
à A good experimental knowledge of the level structure
for the atom (or ion) considered is needed
2)1(
36
2)1(
32
0
44
12
)(100261.2
12
)(
3
64
kkii
k
ki
kkii
k
kiki
JPJJ
E
JPJJ
E
h
aeA
γγ
γγπ
+
∆×=
+
∆=
−
E
à Optimization of the transition energies and wavefunctions
à Optimization of the radiative decay rates
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
A specific example (Lu III)(Biémont et al., J. Phys. B 32, 3409, 1999)
Radiative lifetimes for 6p 2P1/2 (38401 cm-1) and 6p 2P3/2 (44705 cm-1)
14
1.55 ± 0.202.20 ± 0.20Experiment
1.472.23HFR+POL+PEN
1.382.03HFR+POL
1.061.57HFR
1.001.49HF
2P3/22P1/2Method
1s22s22p63s23p63d104s24p64d104f145s25p6 nl
Lu3+ ionic core with 68 electrons :
αd = 5.20 a03 (Fraga et al., 1976)
rc = <r>5p = 1.39 a0
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Time-resolved laser-induced fluorescence (TR-LIF)(see e.g. Bergström et al., Z. Phys. D 8, 17, 1988; Xu et al., Phys. Rev. A 70, 042508, 2004)
Experimental measurements
15
Accurate measurements of radiative lifetimes (within a few %)
Lifetime range from 1 ns to 300 ns
Selective excitation (no cascading problems)
Many levels accessible (using different laser dyes)
Different ionization degrees accessible in the laser-produced plasma
(neutral, singly-, doubly- and trebly-ionized atoms)
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons 16
Delay
generator
Helmholtz
coil
Top
view
Ablation laser
Nd:YAG
laser (A)
Rotating target
MCP
PMT
Monochromator
Transient
Digitizer
Computer
Trigger
KDP BBO H2 cell
Side
view
Trigger
Nd:YAG
laser (B)
SBS
compressor
Dye
laser
Excitation laser
Single step excitation
Two-step excitation
Two-photon excitation
Ir I (32463.60 cm-1)
τ = 102 ± 9 ns
Ir II (47003.98 cm-1)
τ = 4.3 ± 0.4 ns
Excitation laser
Ablation laser
Vacuum chamber
Plasma plume
TR-LIF setup, Lund University, Sweden
kteItI τ/)0()(
−=
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Results obtained so far
17
Fifth row
Lanthanides
Sixth row
Ce II
Ce III
Ce IV
Pr
I - IV
Nd
I - IVPm II Sm II
Sm III
Eu III Gd III Tb III Dy III Ho III Er II
Er III
Tm II
Tm III
Tm IV
Yb II
Yb III
Yb IV
Lu I
Lu II
Lu III
Nb I
Nb II
Nb III
Y II
Y III
Zr I
Zr IIMo II
Mo III
Tc I
Tc II
Ru I
Ru II
Ru III
Rh II
Rh III
Pd I
Pd II
Pd III
Ag II
Ag IIICd I
Cd II
In II Sn I
Sn III
Sb I
Ba I La I
La III
Hf I
Hf III
Ta I
Ta II
Ta III
W
I - VI
Re I
Re II
Os I
Os II
Ir I
Ir II
Pt II Au I
Au II
Au III
Tl I Pb I
Pb II
Bi II
Bi III
30 ions
~300 lifetimes
30 ions
~200 lifetimes
29 ions
~200 lifetimes
Hg I
Calculations and measurements performed during the period 1998 – 2014
Te II
Te IIIRb III
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
Radiative lifetimes, transition rates (lanthanides)
18
Enzonga Yoca & Quinet, J. Phys. B 47, 035002 (2014)Nd IV
Enzonga Yoca & Quinet, J. Phys. B 46, 145003 (2013)Pr IV
Wyart et al., Phys. Scr. 63, 113 (2001)Yb IV
Quinet et al., MNRAS 307, 934 (1999); Fedchak et al., ApJ 542, 1109 (2000)Lu II
Fedchak et al., ApJ 542, 1109 (2000); Dai et al., J. Phys. B 36, 479 (2003)Lu I71
Biémont et al., J. Phys. B 32, 3409 (1999); Fedchak et al., ApJ 542, 1109 (2000)Lu III
Biémont et al., J. Phys. B 34, 1869 (2001); Zhang et al., Eur. Phys. J. D 15, 301 (2001)Yb III
Biémont et al., J. Phys. B 31, 3321 (1998); Li et al., J. Phys. B 32, 1731 (1999); Biémont et al., J. Phys. B 35, 4743 (2002)Yb II70
Li et al., J. Phys. B 34, 1349 (2001)Tm III
Quinet et al., JQSRT 62, 625 (1999)Tm II69
Biémont et al., MNRAS 321, 481 (2001)Er III
Xu et al., J. Phys. B 36, 1771 (2003)Er II68
Biémont et al., MNRAS 328, 1085 (2001); Zhang et al., A&A 384, 364 (2002)Ho III67
Zhang et al., MNRAS 334, 1 (2002)Dy III66
Biémont et al., Phys. Rev. A 65, 052502 (2002)Tb III65
Biémont et al., A&A 393, 717 (2002)Gd III64
Quinet & Biémont, MNRAS 340, 463 (2003)Eu III63
Biémont et al., A&A 399, 343 (2003)Sm III
Xu et al., J. Phys. B 36, 4773 (2003)Sm II62
Fivet et al., MNRAS 380, 771 (2007)Pm II61
Zhang et al., A&A 385, 724 (2002)Nd III
Xu et al., MNRAS 346, 433 (2003)Nd II
Biémont et al., J. Phys. B 37, 1381 (2004)Nd I60
Palmeri et al., ApJS 129, 367 (2000); Biémont et al., Phys. Rev. A 64, 022503 (2001)Pr III
Biémont et al., Eur. Phys. J. D 27, 33 (2003)Pr II
Biémont et al., J. Phys. B 37, 1381 (2004)Pr I59
Zhang et al., Phys. Rev. Lett. 87, 273001 (2001)Ce IV
Biémont et al., MNRAS 336, 1155 (2002)Ce III
Palmeri et al., Phys. Scr. 61, 323 (2000); Zhang et al., Phys. Scr. 63, 122 (2001)Ce II58
ReferencesIonZ
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Radiative lifetimes, transition rates (fifth row)
19
Hartman et al., Phys. Rev. A 82, 052512 (2010)Sb I51
Zhang et al., Astron. Astrophys. 551, A136 (2013)Te II-III52
Zhang et al., Phys. Scr. 88, 065302 (2013)Ag III
Zhang et al., Phys. Scr. 88, 065302 (2013)Pd III
Zhang et al., Phys. Scr. 88, 065302 (2013)Rh III
Quinet, Phys. Scr., in press (2014)Mo III
Zhang et al., Eur. Phys. J. D 68, 104 (2014)Rb III37
Biémont et al., Phys. Rev. A 62, 032512 (2000)Sn III
Zhang et al., Phys. Rev. A 78, 022505 (2008); Zhang et al., Eur. Phys. J. D 55, 1 (2009)Sn I50
Biémont et al., Phys. Rev. A 62, 032512 (2000)In II49
Xu et al. Phys. Rev. 70, 042508 (2004)Cd II
Biémont et al., Phys. Rev. A 62, 032512 (2000), Xu et al. Phys. Rev. 70, 042508 (2004)Cd I48
Biémont et al., J. Elec. Spectr. Rel. Phen. 144-147, 27 (2005); Campos et al., MNRAS 363, 905 (2005)Ag II47
Quinet, Phys. Src. 54, 483 (1996)Pd II
Xu et al., A&A 452, 357 (2006)Pd I46
Quinet et al., J. Elec. Spectrosc. Rel. Phen. 184, 174 (2011); Quinet et al., A&A 537, A74 (2012)Rh II45
Palmeri et al., J. Phys. B 42, 165005 (2009)Ru III
Palmeri et al., J. Phys. B 42, 165005 (2009)Ru II
Fivet et al., MNRAS 396, 2124 (2009)Ru I44
Palmeri et al., MNRAS 374, 63 (2007)Tc II
Palmeri et al., MNRAS 363, 452 (2005)Tc I43
Quinet, J. Phys. B 35, 19 (2002); Lundberg et al., J. Phys. B 43, 085004 (2010)Mo II42
Nilsson et al., A&A 511, A16 (2010)Nb III
Nilsson et al., A&A 511, A16 (2010)Nb II
Malcheva et al., MNRAS 412, 1823 (2011)Nb I41
Malcheva et al., MNRAS 367, 754 (2006)Zr II
Malcheva et al., MNRAS 395, 1523 (2009)Zr I40
Biémont et al., MNRAS 414, 3350 (2011)Y III
Biémont et al., MNRAS 414, 3350 (2011)Y II39
ReferencesIonZ
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
Radiative lifetimes, transition rates (sixth row)
20
Enzonga Yoca et al., J. Phys. B 45, 035001 (2012)W IV
Enzonga Yoca et al., J. Phys. B 45, 065001 (2012)W V
Enzonga Yoca et al., J. Phys. B 45, 035002 (2012)W VI
Blagoev et al., Phys. Rev. A 66, 032509 (2002)Hg I80
Li et al., Phys. Rev. A 57, 3443 (1998); Biémont et al., MNRAS 312, 116 (2000)Pb I82
Palmeri et al., Phys. Scr. 63, 468 (2001)Bi II83
Quinet et al., J. Phys. B 40, 1705 (2007)Pb II
Quinet et al., J. Phys. B 40, 1705 (2007)Bi III
Biémont et al., J. Phys. B 38, 3547 (2005)Tl I81
Enzonga Yoca et al., Phys. Scr. 78, 025303 (2008)Au III
Fivet et al., J. Phys. B 39, 3587 (2006); Biémont et al., MNRAS 380, 1581 (2007)Au II
Fivet et al., J. Phys. B 39, 3587 (2006)Au I79
Quinet et al., Phys. Rev. A 77, 022501 (2008)Pt II78
Xu et al., JQSRT 104, 52 (2007)Ir I - II77
Quinet et al., A&A 448, 1207 (2006)Os I - II76
Palmeri et al., MNRAS 362 1348 (2005)Re II
Palmeri et al., Phys. Scr. 74, 297 (2006)Re I75
Palmeri et al., Phys. Scr. 78, 015304 (2008)W III
Nilsson et al., Eur. Phys. J. D 49, 13 (2008)W II
Quinet et al., J. Phys. B 44, 145005 (2011)W I74
Fivet et al., J. Phys. B 41, 015702 (2008)Ta III
Quinet et al., A&A 493, 711 (2009)Ta II
Fivet et al., Eur. Phys. J. D 37, 29 (2006)Ta I73
Malcheva et al., MNRAS 396, 2289 (2009)Hf III
Malcheva et al., MNRAS 396, 2289 (2009)Hf I72
Biémont et al., J. Phys. B 32, 3409 (1999)La III
Biémont et al., Eur. Phys. J. D 30, 157 (2004)La I57
Zhang et al., Phys. Rev. A 82, 042507 (2010)Ba I56
ReferencesIonZ
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Some recent results : Nb II, Mo II, Rh II
21
7.0 ± 0.57.544285.944d3(4P)5p 3P0
6.2 ± 0.36.644924.604d3(2P)5p 3D2
5.2 ± 0.55.844970.714d3(4P)5p 5D4
4.6 ± 0.34.645802.474d3(2P)5p 3D3
5.3 ± 0.3b6.4 ± 0.56.744066.674d3(4P)5p 5D1
5.7 ± 0.56.343887.084d3(4P)5p 5D3
12.8 ± 0.3b7.2 ± 0.48.143649.194d3(2P)5p 3D1
6.7 ± 0.36.743618.394d3(4F)5p 1D2
7.5 ± 0.47.343290.344d3(4F)5p 5D2
7.5 ± 0.77.242596.554d3(4F)5p 5D0
7.2 ± 0.57.242132.654d3(4F)5p 3P1
8.5 ± 0.78.441710.144d3(4F)5p 3P2
5.2 ± 0.3b5.1 ± 0.35.040103.614d3(4F)5p 3G5
3.2 ± 0.3b2.7 ± 0.22.837797.324d3(4F)5p 5D2
3.1 ± 0.3b2.6 ± 0.22.737298.244d3(4F)5p 5D0
5.7 ± 0.3b
5.7 ± 0.3a5.5 ± 0.35.735520.824d3(4F)5p 3D2
5.7 ± 0.3b
5.5 ± 0.3a5.6 ± 0.35.934886.354d3(4F)5p 3D1
PreviousThis workThis work
τ (ns) [Experiment]τ (ns) [Theory]E (cm-1)Level
Nb II : lifetimes measured for 17 energy levels belonging to 4d35p
a Salih & Lawer (1983); b Hannaford et al. (1985) Mean ratio (Th/Exp) = 1.035 ± 0.048
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
Some recent results : Nb II, Mo II, Rh II
22
4.6 ± 0.34.759492.1574d4(3H)5p z 4H13/2
7.6 ± 1.08.559841.0604d4(3F)5p z 2D3/2
6.6 ± 0.57.560992.7644d4(3F)5p z 2D5/2
4.8 ± 0.35.058761.2584d4(3H)5p z 4H11/2
4.9 ± 0.35.258196.9284d4(3H)5p z 4H9/2
4.9 ± 0.35.257892.2894d4(3H)5p z 4H7/2
4.5 ± 0.34.755706.9374d4(5D)5p z 4D7/2
4.6 ± 0.34.955216.2034d4(5D)5p z 4D5/2
5.0 ± 0.35.254687.0024d4(5D)5p z 4D3/2
5.1 ± 0.35.554238.9494d4(5D)5p z 4D1/2
4.0 ± 0.34.352843.2964d4(5D)5p z 4F9/2
4.0 ± 0.34.452217.5874d4(5D)5p z 4F7/2
4.2 ± 0.34.651732.6904d4(5D)5p z 4F5/2
4.2 ± 0.34.751373.1704d4(5D)5p z 4F3/2
4.0 ± 0.3b
4.3 ± 0.3a4.0 ± 0.34.250302.9134d4(5D)5p z 6D7/2
4.9 ± 0.3b
4.8 ± 0.4a4.9 ± 0.24.848022.8154d4(5D)5p z 4P3/2
PreviousThis workThis work
τ (ns) [Experiment]τ (ns) [Theory]E (cm-1)Level
Mo II : lifetimes measured for 16 energy levels belonging to 4d45p
a Hannaford & Lowe (1983); b Sikström et al. (2001) Mean ratio (Th/Exp) = 1.068 ± 0.039
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Some recent results : Nb II, Mo II, Rh II
23
2.4 ± 0.22.862326.14d7(4F)5p 3F4
2.3 ± 0.32.563454.94d7(4F)5p 3F3
3.4 ± 0.23.763959.54d7(4F)5p 3G4
2.0 ± 0.22.465321.24d7(4F)5p 3G3
3.3 ± 0.33.662288.34d7(4F)5p 5G2
3.2 ± 0.23.562194.44d7(4F)5p 3G5
3.3 ± 0.33.661939.84d7(4F)5p 5G3
3.7 ± 0.54.061355.94d7(4F)5p 5D2
3.3 ± 0.23.561173.14d7(4F)5p 5G4
3.4 ± 0.43.960448.44d7(4F)5p 5D3
3.5 ± 0.24.059729.44d7(4F)5p 5G5
3.0 ± 0.23.159702.44d7(4F)5p 5G6
3.8 ± 0.34.259698.64d7(4F)5p 5F2
3.3 ± 0.23.959161.54d7(4F)5p 5D4
3.8 ± 0.34.258358.54d7(4F)5p 5F3
3.9 ± 0.34.057020.84d7(4F)5p 5F5
3.9 ± 0.54.456547.34d7(4F)5p 5F4
PreviousThis workThis work
τ (ns) [Experiment]τ (ns) [Theory]E (cm-1)Level
Rh II : lifetimes measured for 17 energy levels belonging to 4d75p
Mean ratio (Th/Exp) = 1.107 ± 0.047
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
The specific case of tungsten
24
Great interest in plasma physics
Fusion reactors
ITERInternational
Thermonuclear
Experimental
Reactor
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
The specific case of tungsten (W I, W II, W III)
25
Transition rates in W I, W II and W III
W II : 263 experimentally known energy levels within the
5d5, 5d46s, 5d36s2, 5d46p, 5d36s6p and 5d26s26p configurations
(Kramida & Shirai, J. Phys. Chem. Ref. Data 35, 423, 2006)
W III : 235 experimentally known energy levels within the
5d4, 5d36s, 5d26s2, 5d36p and 5d26s6p configurations
(Iglesias et al., J. Res. Natl Inst. Stand. Tech. 94, 221, 1989)
Transition probabilities and oscillator strengths calculated for :
2525 W I lines in the range 223 – 1010 nm (Quinet et al., J. Phys. B. 44, 145005, 2011)
6086 W II lines in the range 143 – 990 nm (Nilsson et al., Eur. Phys. J. D 49, 13, 2008)
4822 W III lines in the range 83 – 1494 nm (Palmeri et al., Phys. Scr. 78, 015304, 2008)
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
W I : 508 experimentally known energy levels within the
5d46s2, 5d56s, 5d46s7s, 5d56p, 5d46s6p and 5d36s26p configurations
(Kramida & Shirai, J. Phys. Chem. Ref. Data 35, 423, 2006; Wyart, J. Phys. B 43, 074018, 2010)
Université de Mons
The specific case of tungsten (W I, W II, W III)
26
Transition rates in W I
Comparison between theoretical transition probabilities and available
experimental results
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
[Den Hartog et al., J.O.S.A. B 4, 48 (1987)] [Kling & Kock, J.Q.S.R.T. 62, 129 (1999)]
Université de Mons
The specific case of tungsten (W I, W II, W III)
27
Transition rates in W I
Wavefunction purities (in LS coupling) for W I odd-levels below 45000 cm-1
(bold lines represent purities smaller than 15%)
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
The specific case of tungsten (W I, W II, W III)
28
Transition rates in W II and W III
2.5 ± 0.32.3361488.36
2.9 ± 0.32.9257231.04
W III
2.3 ± 0.22.49/255392.446
2.1 ± 0.22.97/254498.608
4.6 ± 0.44.75/251438.064
2.1 ± 0.22.23/251254.429
4.7 ± 0.44.37/251045.292
6.6 ± 0.45.33/250430.999
21.5 ± 1.020.49/248181.034
5.9 ± 0.37.65/248284.498
5.8 ± 0.36.83/247179.941
W II
ExperimentTheoryJE (cm-1)
Comparison between theoretical and
experimental lifetimes obtained in our work
Comparison between theoretical oscillator
strengths and available experimental results(W II : Kling et al., JQSRT 67, 227, 2000)
(W III : Schultz-Johanning et al., Phys. Scr. 63, 367, 2001)
W II
W III
~ 25%
~ 10%
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
The specific case of tungsten (W I, W II, W III)
29
Critical evaluation of available data
Recommended A-values
for the most intense W I,
W II and W III E1 lines
+ new decay rates
for forbidden lines
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons
The specific case of tungsten (W IV, W V, W VI)
30
Transition rates in W IV, W V and W VI
W IV : 105 experimentally known energy levels within the
5d3, 5d26s, 5d6s2, 5d26p and 5d6s6p configurations
(Kramida & Shirai, At. Data Nucl. Data Tables 95, 305, 2009)
W V : 59 experimentally known energy levels within the
5d2, 5d6s, 5d6p, 6s6p, 5d5f and 5d7p configurations
(Kramida & Shirai, At. Data Nucl. Data Tables 95, 305, 2009)
Transition probabilities and oscillator strengths calculated for :
W IV lines in the range 143 – 990 nm (Enzonga Yoca et al., J. Phys. B 45, 035001, 2012)
W V lines in the range 83 – 1494 nm (Enzonga Yoca et al., J. Phys. B 45, 065001, 2012)
W VI lines in the range 38 - 1148 nm (Enzonga Yoca et al., J. Phys. B 45, 035002, 2012)
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
W VI : 14 experimentally known energy levels within the
5d, 6s, 6p, 6d, 7s, 5f, 5g and 6g configurations
(Kramida & Shirai, At. Data Nucl. Data Tables 95, 305, 2009)
Université de Mons
The specific case of tungsten (W IV, W V, W VI)
31
Transition rates in W IV, W V and W VI
No experimental radiative
data to compare with !
§ Use of different and
independent theoretical
methods
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
§ HFR + CPOL compared with
- HFR including core-valence
(HFR(CV))
- Flexible Atomic Code (FAC)
- Multiconfiguration
Dirac-Fock (MCDF)
- Relativistic Many-Body
Perturbation Theory (RMBPT)
Université de Mons
Conclusions
32
New radiative data (lifetimes, transition probabilities, oscillator
strengths) obtained for a large number of lines belonging to heavy
neutral and lowly ionized atoms (fifth row, sixth row, lanthanides)[~ 90 ions considered, ~ 700 lifetimes measured, ~ 100000 A-values calculated]
Semi-empirical model based on the relativisitic Hartree-Fock method
including core-polarization effects
Good agreement between theoretical approach and experimental results
New data very useful in astrophysics, plasma physics, …
Level structure still too poorly known for many ions to perform semi-
empirical calculations (à new term analyses needed)
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014
Université de Mons
Atomic structure calculations
Astrophysics & Spectroscopy, UMONS, Belgium (* also ULg, Liège, Belgium)
(E. Biémont*, V. Fivet, P. Palmeri, P. Quinet*)
Department of Physics, University of Brazzaville, Congo
(S. Enzonga Yoca)
Experimental measurements
Department of Physics, Lund University, Lund, Sweden
(L. Engström, H. Hartman, Z. Li, H. Lundberg, H. Nilsson, S. Svanberg, H. Xu, Z. Zhang)
Department of Physics, Jilin University, Changchun, China
(Z. Dai, L. Han, Z. Jiang, P. Li, Z. Ma, G. Sun, S. You, J. Xu, W. Zhang, Y. Zhang)
Also collaboration with
Institute of Solid State Physics, Bulgarian Academy of Sciences, Sofia, Bulgaria
(K. Blagoev, G. Malcheva)
Faculty of Physics, Universidad Complutense de Madrid, Spain
(R. Mayo, M. Ortiz)
Collaborations
33P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014 Université de Mons 34
Thank youfor your
attention !
P. Quinet ([email protected]) | IAEA AMPMI14 – December 2014