Progress Report on atomic data calculation at INFLPR,Association EURATOM/MEdC

V Stancalie, VF Pais, A Mihailescu

INFLPR

SOLID STATE

QUANTUMELECTRONICS

LAB.

PLASMA PHYS. Dept.

Electron Acceleration

Dept.

LASER PHYS. Dept.

Outline:

I. Electron scattering on the Fe-peak element Co 3+ : on two-particle-one hole resonance structures;

II. Electron-scattering by the Ar III ion: comparison between perturbative (BPRM) and non-perturbative (MCDF-EAL) results;

III. Investigation of the negative-energy resonances and the DR process in short-pulse laser-produced plasmas

IV. Preliminary results from the electron-scattering on C atoms: full relativistic DARC calculation

V. Concluding remarks

Electron excitation of Co3+( 1s22s22p63s23p63d6

(5De)): )47353,47353,8353(*2)56363(3 pdpsdpdpCoDdpCoe

Phys. Scr. (2011)

epdpsdpdpCo )433,433,33( 5656663

Target models:

N e- system (N+1) e- system

A: 3p63d6, 3p63d54s and 3p63d54p (136) 3p63d7, 3p63d64s, 3p63d64p

B: A + 3p43d8, 3p43d74s and 3p43d74p (136)3p53d8,3p43d9,3p43d84s,3p43d84p

C: B.+ 3p53d7, 3d44s2,3d44s4p (184)3p43d74s4p,3p53d74p,3p43d74p2,3p53d64s,

3p53d64s4p, 3p53d64p2

Collaborations: •P. G. Burke, V. M. Burke under COST P14;•ITM-AMNS

The 136 LS terms of Co IV as output from the code.

The graphical abstraction of the R-matrix H-file as output from HBrowse, a Graphical R-matrix Atomic Collision environment, GRACE, tool.

This H-file was used to convey information from the inner-region to the outer-region in the 6-target model calculation.

Collision calculation

A number of systematic checks on Co3+ were performed. When retaining the 136 LS-coupled states :3d44s2, 3d6, 3d54s and 3d54p overlap each other but 3d44s2 lie

higher3d44s2, 3d54s4p and 3p53d7 overlap each otherThe gap between 3p53d7 states and the lower states similar to the

gap in Ni V3d54d terms lie between 3d54p and 3d44s2 states overlapping both

states.

A new calculation including 272 states ( a further 136 states) arising from3d6, 3d54s, 3d54p, and 3d54d manifolds has been done. The inclusion of additional states affect the resonance structure in the collision strengths.

We compare and contrast the collision strengths as output from two different calculations where 136 terms arising from the 3d6, 3d54s, 3d54p manifolds, and 272 terms arising from 3d6, 3d54s, 3d54p and 3d54d manifolds are, respectively, included into the R-matrix expansion. Phys. Scr.

(2011)

Relativistic calculation:

BPRM with FARM (submitted) MCDF –EAL + QED with DARC (submitted)

BPRM: The calculation considers all possible bound levels for 0 J 8 with 0 L 7, and (2S+1) =1, 3, 5, 7 even and odd parities.

MCDF-EAL +QED: 12 relativistic orbitals have produced 2459 J levels all of which are to be used in the close-coupling expansion;To assess the accuracy of our atomic data full relativistic calculation has beenperformed for two sets of three and four non-relativistic configurations.

Electron-scattering by the Ar III ion: 1s22s22p63s23p4(3P)

RMATRXI: BPRM with FARM in the external region: 0≤J≤7, n<4, 0≤ L≤9, (2S+1)=1,3,5

Two ‘model’ calculations to stabilise the the order of the levels (odd or even):

A : even: {3s23p4, 3p6, 3s3p43d, 3s23p23d2, 3p43d2} giving rise to 126 fine structure levels; odd: {3s3p5, 3s23p33d, 3p53d, 3p33d2 and 3s23p3d3} which give rise to 184 levels

B: In the second model calculation: 3s23p, 3s3p5, 3s23p33d and 3p6. 24 LS states with a maximum of around 156 channels for each LS symmetry. C.I. was limited to single and double excitations within the n = 3 complex.

MCDF-EAL + QED in GRASP with DARC for collision calculation: Jπ≤0±,1±,2±,3-, 4-,5-

{3s23p4, 3s3p5, 3s23p23d2 and 3p6 } which give 48 fine structure levels. To stabilise the order of levels, an initial analysis on each parity has

been done:A (even):{3s23p4,3p6,3s3p43d, 3s23p23d2, 3p43d2,3s23p34p,3s23p34f,3p54f}B (odd): {3s3p5, 3s23p33d, 3p53d,3s3p33d2,3s23p3d3,3s23p34s}n = 0, n = 3.

EPJD (2012)

Collaboration ITM-AMNS, IAEA

Relativistic and Non-relativistic R-matrix Codes for Atomic Processes, Currently used on our ATOMIC

Computing facility

Advanced graph database for data representation and data processing (V. Pais)

It is a new kind of data representation that allows for parallel computing due to multiple storage servers employed combined with data storage in binary files. Furthermore, storage space is allocated when needed, thus allowing to gradually expanding the capacity while the system is online, by either adding new storage servers or adding disks in existing ones; It is also implemented a built-in security layer.

EPJD (2012)

3s23p4(3P2-3P1) 3s23p4(3P2-3P0)

3s23p4(3P1-3P0) 3s23p4(1D2-1S0)

Investigation of the negative resonances and the DR process in X-ray lasers

1. Amplification of the X-UV radiation on Li-like Al ion 3d-5f ( = 10.57 nm), 3d-4f ( = 15.46nm), and 4f – 5g ( =33.47nm).

A first maximum (near 10eV) due to the core transitions 2s-2p, while the other two recombination ways (2s-3p, 2p-3d) are dominant above 50 eV and maximum at 150eV.

Following this precursory works, DR doesn’t modify significantly the temporal profiles and appears only as a lowering of amplitude of about 8% for each transition

New atomic data (Phys Scr. 1999, 2000) for Al XI: RMATXI New theoretical model for the treatment of radiative damping effect (POP 2005a, POP 2005b).MPI (R-Matrix Floquet theory and codes)Collaboration : P.G. Burke, V. M. Burke, C. Noble EU- FP IV New calculation including the negative-energy resonances

MCDF-EAL including QED in GRASP and DARC for R and A (NIMB 2011, LPB 2012). n=0, n=8 transitions

The temperature-independent contribution of the AlX states to DR rate coefficient as function of free electron energy, E(eV):

)(122

)12( 1

sJ

J

RA

RA

c

r

Dielectronic recombination rate coefficient (cm3s-1) for Al10+: relativistic perturbation theory at 1eV.Resonances attributed to 1s22p8l configurations straddle the threshold, with a strong resonance feature found at -0.02 eV.

Preliminary results from the electron-scattering on C atoms: full relativistic DARC calculation

1. Single configuration state function 1s22s22p2 ;

2. CSFs: 2s22p2, 2s2p3, 2p4;

3. CSFs: 2s22p2, 2p3s, 2p3p, 2p3d, 2s2p3;

4. CSFs: 2s22p2, 2p3s, 2p3p, 2p3d, 2p4;

5. CSFs: 2s22p2, 2p3l, 2s2p3;2p4;2p 4l

Further plans of research

A) comparative results from BPRM and DARC calculation of the cross sections for electron-impact excitation in Co3+

; B) extending DR calculation in short-pulse laser-produced

plasmas; C) extending calculation on electron scattering

calculation by C atoms; D) extending the graph-like system

Thank you!