###############################<09.21.qr.info.txt>############################## # # SSS X X III III III # S S X X I I I # S ccc X X I I I # SS c c X I I I # S c X X I I I # S c X X I I I # S S c c X X I I I # SSS ccc X X III III III # #=============================================================================== # # Z = 21, Ne = 9, Ion = 12 # # Sc XIII Scandium # # 2015-02-21 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = ODD ( 4) # 1s2 2s2 2p5 # 1s2 2s2 2p4 3p1 # 1s2 2s1 2p5 3s1 # 1s2 2s1 2p5 3d1 # excited = EVEN ( 4) # 1s2 2s1 2p6 # 1s2 2s2 2p4 3s1 # 1s2 2s2 2p4 3d1 # 1s2 2s1 2p5 3p1 # # The number of the investigated levels: # ODD - 53 EVEN - 55 # # 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 #------------------------------------------------------------------------------- # 1144 4.09E-01 4.28E-04 753 1.0E-08 4.08E-01 4.28E-04 100% 100% 2s2 2p5 # 1834 4.52E-01 1.31E-03 999 1.0E-08 4.51E-01 1.31E-03 100% 100% 2s2 2p4 3p1 # 1511 5.07E-01 2.32E-03 865 1.0E-08 5.06E-01 2.32E-03 100% 100% 2s1 2p5 3s1 # 1919 4.68E-01 9.02E-04 855 1.0E-08 4.67E-01 9.02E-04 100% 100% 2s1 2p5 3d1 #------------------------------------------------------------------------------- # 1021 5.01E-01 7.05E-04 662 1.0E-08 5.01E-01 7.05E-04 100% 100% 2s1 2p6 # 1612 4.48E-01 1.31E-03 924 1.0E-08 4.47E-01 1.31E-03 100% 100% 2s2 2p4 3s1 # 2013 4.37E-01 1.11E-03 915 1.0E-08 4.36E-01 1.11E-03 100% 100% 2s2 2p4 3d1 # 1741 4.83E-01 1.52E-03 932 1.0E-08 4.82E-01 1.52E-03 100% 100% 2s1 2p5 3p1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # ODD - 2743 EVEN - 2810 # # The total number of terms # (configuration state functions) # of all mixed configurations: # ODD - 1537981 EVEN - 1505072 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # ODD - 116830 EVEN - 118546 # # For byte-by-byte description of Energy Level Data see # <09.21.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 10875 # # File <09.21.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 557 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <09.21.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 107 lowest levels. # # Total number excitations 5735: 2819 even; 2916 odd. # # Order Number of excitations # 0 355 ODD - ODD # 2 1170 ODD - ODD # 4 668 ODD - ODD # 1 1989 ODD - EVEN # 3 2125 ODD - EVEN # 0 365 EVEN - EVEN # 2 1224 EVEN - EVEN # 4 747 EVEN - EVEN # # Ionization energy according NIST database is 757.700 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 # <09.21.qr.exxs.txt> - Cross Section Table # <09.21.qr.excs.txt> - Collision Strengths Table # <09.21.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<09.21.qr.info.txt>##############################