###############################<07.26.qr.info.txt>############################## # # FFFFF X X X X # F X X X X # F eee X X X X # FFF e e X X # F eeeee X X X X # F e X X X X # F e e X X X X # F eee X X X X # #=============================================================================== # # Z = 26, Ne = 7, Ion = 19 # # Fe XX Iron # # 2015-02-28 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = ODD ( 5) # 1s2 2s2 2p3 # 1s2 2p5 # 1s2 2s2 2p2 3p1 # 1s2 2s1 2p3 3s1 # 1s2 2s1 2p3 3d1 # excited = EVEN ( 4) # 1s2 2s1 2p4 # 1s2 2s2 2p2 3s1 # 1s2 2s2 2p2 3d1 # 1s2 2s1 2p3 3p1 # # The number of the investigated levels: # ODD - 119 EVEN - 96 # # Closed inner shells [ } not listed. # All listed shells were active in the CI approach. # #=============================================================================== # # INFORMATION ABOUT MULTICONFIGURATION APPROACH USED # # RADIAL ORBITAL BASE: # The number of radial orbitals = 43 # QR - quasirelativistic radial orbital [05-4,06-5,07-3] # TRO - transformed radial orbital # for virtual excitations [99-4,08-3] # 1s QR 2s QR 2p QR 3s QR 3p QR # 3d QR 4s TRO 4p TRO 4d TRO 4f TRO # 5s TRO 5p TRO 5d TRO 5f TRO 5g TRO # 6s TRO 6p TRO 6d TRO 6f TRO 6g TRO # 6h TRO 7s TRO 7p TRO 7d TRO 7f TRO # 7g TRO 7h TRO 7i TRO 8p TRO 8d TRO # 8f TRO 8g TRO 8h TRO 8i TRO 8k TRO # 9p TRO 9d TRO 9f TRO 9g TRO 9h TRO # 9i TRO 9k TRO 9l TRO # #=============================================================================== # # ADMIXED CONFIGURATION SELECTION REZULTS # # Common passive shells: # # One-electron virtual excitations {nl->n`l`} were included. # They include Brillouin`s {nl->n`l} excitations. # Paired virtual excitations {nl(2)->n`l`(2)} were included. # Non-paired virtual excitations {nl(2)->n`l` n``l``; nl nl->n`l`(2);...} # were included. # Admixed configurations were selected by their averaged weights Wi. # # # Averaged energy corrections Ei and weights Vi of admixed configurations # were calculated in the second order of perturbation theory [01-2]. # # Averaged weights of admixed configurations were normalized: # Wi=Vi/(1+SUM(Vi)). # #------------------------------------------------------------------------------- # Description of Data #------------------------------------------------------------------------------- # Units Label Explanation #------------------------------------------------------------------------------- # --- NT Total possible number of admixed configurations # a.u. ET Sum of Ei of all admixed configurations # --- WT Sum of Wi of all admixed configurations # --- NS Number of selected admixed configurations # --- w Admixed configurations selection criterion value # a.u. ES Sum of Ei of selected configurations # --- WS Sum of Wi of selected configurations # % E% 100%*ES/ET # % W% 100%*WS/WT # --- Configuration Adjusted configuration #------------------------------------------------------------------------------- # NT ET WT NS w ES WS E% W% Configuration #------------------------------------------------------------------------------- # 1147 3.06E-01 6.50E-04 311 1.0E-07 2.96E-01 6.49E-04 97% 100% 2s2 2p3 # 686 5.28E-01 1.93E-03 250 1.0E-07 5.21E-01 1.93E-03 99% 100% 2p5 # 1834 4.13E-01 3.51E-03 346 1.0E-07 4.01E-01 3.51E-03 97% 100% 2s2 2p2 3p1 # 1515 3.39E-01 2.75E-03 323 1.0E-07 3.27E-01 2.75E-03 97% 100% 2s1 2p3 3s1 # 1923 2.82E-01 6.19E-04 335 1.0E-07 2.72E-01 6.17E-04 96% 100% 2s1 2p3 3d1 #------------------------------------------------------------------------------- # 1037 3.00E-01 2.15E-04 294 1.0E-07 2.89E-01 2.14E-04 97% 99% 2s1 2p4 # 1612 4.02E-01 2.61E-03 325 1.0E-07 3.91E-01 2.61E-03 97% 100% 2s2 2p2 3s1 # 2013 3.72E-01 2.15E-03 335 1.0E-07 3.61E-01 2.15E-03 97% 100% 2s2 2p2 3d1 # 1743 3.09E-01 1.29E-03 349 1.0E-07 2.97E-01 1.28E-03 96% 100% 2s1 2p3 3p1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # ODD - 1202 EVEN - 1038 # # The total number of terms # (configuration state functions) # of all mixed configurations: # ODD - 312974 EVEN - 254396 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # ODD - 60498 EVEN - 45704 # # For byte-by-byte description of Energy Level Data see # <07.26.qr.elev.txt> # #=============================================================================== # # Explanation of the Radiative Transition Data # # Electron transitions were calculated # for such types of transitions: # ODD -> ODD M1 E2 # EVEN -> ODD E1 M2 E3 # EVEN -> EVEN M1 E2 # # Number of all calculated transitions 42887 # # File <07.26.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 1030 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <07.26.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 214 lowest levels. # # Total number excitations 22701: 11115 even; 11586 odd. # # Order Number of excitations # 0 1652 ODD - ODD # 2 5769 ODD - ODD # 4 4135 ODD - ODD # 1 7491 ODD - EVEN # 3 8754 ODD - EVEN # 0 1155 EVEN - EVEN # 2 3852 EVEN - EVEN # 4 2396 EVEN - EVEN # # Ionization energy according NIST database is 1575.600 eV. # # Excitation calculated for 10 electron energies # Impacting electron energies were specified by the excitation energies # Eel(eV) = Ki * Eex(eV) # Values of Ki coefficients: # 1.100E+00 1.200E+00 1.550E+00 2.000E+00 3.000E+00 # 5.500E+00 1.000E+01 2.000E+01 5.500E+01 1.000E+02 # # For byte-by-byte description of Electron-impact Excitation Data see # <07.26.qr.exxs.txt> - Cross Section Table # <07.26.qr.excs.txt> - Collision Strengths Table # <07.26.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<07.26.qr.info.txt>##############################