Progress Report on atomic data calculation at INFLPR, Association EURATOM/MEdC V Stancalie, VF Pais, A Mihailescu

INFLPR SOLID STATE QUANTUM ELECTRONICS LAB. PLASMA PHYS. Dept. Electron Acceleration Dept. LASER PHYS. Dept.

Laser Phys. Dept. with INFLPR LASERLAB ELI-NP FAIR COST IAEA ESF CETAL

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 Co 3+ ( 1s 2 2s 2 2p 6 3s 2 3p 6 3d 6 ( 5 D e )): Phys. Scr. (2011) Target models: N e - system(N+1) e - system A: 3p 6 3d 6, 3p 6 3d 5 4s and 3p 6 3d 5 4p (136)3p 6 3d 7, 3p 6 3d 6 4s, 3p 6 3d 6 4p B: A + 3p 4 3d 8, 3p 4 3d 7 4s and 3p 4 3d 7 4p (136)3p 5 3d 8,3p 4 3d 9,3p 4 3d 8 4s,3p 4 3d 8 4p C: B.+ 3p 5 3d 7, 3d 4 4s 2,3d 4 4s4p (184)3p 4 3d 7 4s4p,3p 5 3d 7 4p,3p 4 3d 7 4p 2,3p 5 3d 6 4s, 3p 5 3d 6 4s4p, 3p 5 3d 6 4p 2 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 Co 3+ were performed.  When retaining the 136 LS-coupled states : 3d 4 4s 2, 3d 6, 3d 5 4s and 3d 5 4p overlap each other but 3d 4 4s 2 lie higher 3d 4 4s 2, 3d 5 4s4p and 3p 5 3d 7 overlap each other The gap between 3p 5 3d 7 states and the lower states similar to the gap in Ni V 3d 5 4d terms lie between 3d 5 4p and 3d 4 4s 2 states overlapping both states.  A new calculation including 272 states ( a further 136 states) arising from3d 6, 3d 5 4s, 3d 5 4p, and 3d 5 4d 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 3d 6, 3d 5 4s, 3d 5 4p manifolds, and 272 terms arising from 3d 6, 3d 5 4s, 3d 5 4p and 3d 5 4d 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 been performed for two sets of three and four non-relativistic configurations.

Electron-scattering by the Ar III ion: 1s 2 2s 2 2p 6 3s 2 3p 4 ( 3 P) 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: {3s 2 3p 4, 3p 6, 3s3p 4 3d, 3s 2 3p 2 3d 2, 3p 4 3d 2} giving rise to 126 fine structure levels; odd: {3s3p 5, 3s 2 3p 3 3d, 3p 5 3d, 3p 3 3d 2 and 3s 2 3p3d 3 } which give rise to 184 levels B: In the second model calculation: 3s 2 3p, 3s3p 5, 3s 2 3p 3 3d and 3p 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: J π ≤0 ±,1 ±,2 ±,3 -, 4 -,5 -  {3s 2 3p 4, 3s3p 5, 3s 2 3p 2 3d 2 and 3p 6 } which give 48 fine structure levels.  To stabilise the order of levels, an initial analysis on each parity has been done: A (even):{3s 2 3p 4,3p 6,3s3p 4 3d, 3s 2 3p 2 3d 2, 3p 4 3d 2,3s 2 3p 3 4p,3s 2 3p 3 4f,3p 5 4f} B (odd): {3s3p 5, 3s 2 3p 3 3d, 3p 5 3d,3s3p 3 3d 2,3s 2 3p3d 3,3s 2 3p 3 4s}  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)

3s 2 3p 4 ( 3 P P 1 ) 3s 2 3p 4 ( 3 P P 0 ) 3s 2 3p 4 ( 3 P P 0 )3s 2 3p 4 ( 1 D S 0 )

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 ( = 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): Dielectronic recombination rate coefficient (cm 3 s -1 ) for Al 10+ : relativistic perturbation theory at 1eV. Resonances attributed to 1s 2 2p8l configurations straddle the threshold, with a strong resonance feature found at eV.

Preliminary results from the electron-scattering on C atoms: full relativistic DARC calculation 1.Single configuration state function 1s 2 2s 2 2p 2 ; 2.CSFs: 2s 2 2p 2, 2s2p 3, 2p 4 ; 3.CSFs: 2s 2 2p 2, 2p3s, 2p3p, 2p3d, 2s2p 3; 4.CSFs: 2s 2 2p 2, 2p3s, 2p3p, 2p3d, 2p 4 ; 5.CSFs: 2s 2 2p 2, 2p3l, 2s2p 3 ;2p 4 ;2p 4l

Further plans of research  A) comparative results from BPRM and DARC calculation of the cross sections for electron-impact excitation in Co 3+ ;  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!