###############################<08.20.qr.info.txt>############################## # # CCC X X III III III # C C X X I I I # C aa X X I I I # C a X I I I # C aaa X X I I I # C a a X X I I I # C C a a X X I I I # CCC aa a X X III III III # #=============================================================================== # # Z = 20, Ne = 8, Ion = 12 # # Ca XIII Calcium # # 2015-03-05 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 5) # 1s2 2s2 2p4 # 1s2 2p6 # 1s2 2s2 2p3 3p1 # 1s2 2s1 2p4 3s1 # 1s2 2s1 2p4 3d1 # excited = ODD ( 4) # 1s2 2s1 2p5 # 1s2 2s2 2p3 3s1 # 1s2 2s2 2p3 3d1 # 1s2 2s1 2p4 3p1 # # The number of the investigated levels: # EVEN - 106 ODD - 94 # # 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 3.48E-01 5.54E-04 759 1.0E-08 3.48E-01 5.53E-04 100% 100% 2s2 2p4 # 679 6.92E-01 3.26E-03 484 1.0E-08 6.92E-01 3.26E-03 100% 100% 2p6 # 1834 4.03E-01 2.23E-03 1002 1.0E-08 4.02E-01 2.23E-03 100% 100% 2s2 2p3 3p1 # 1515 4.08E-01 2.70E-03 879 1.0E-08 4.07E-01 2.70E-03 100% 100% 2s1 2p4 3s1 # 1923 3.66E-01 8.70E-04 885 1.0E-08 3.66E-01 8.70E-04 100% 100% 2s1 2p4 3d1 #------------------------------------------------------------------------------- # 1035 3.98E-01 5.80E-04 698 1.0E-08 3.97E-01 5.80E-04 100% 100% 2s1 2p5 # 1612 3.99E-01 2.02E-03 934 1.0E-08 3.98E-01 2.02E-03 100% 100% 2s2 2p3 3s1 # 2013 3.83E-01 1.68E-03 934 1.0E-08 3.82E-01 1.68E-03 100% 100% 2s2 2p3 3d1 # 1743 3.86E-01 1.54E-03 951 1.0E-08 3.85E-01 1.54E-03 100% 100% 2s1 2p4 3p1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 3088 ODD - 2848 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 1820529 ODD - 1640748 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 209149 ODD - 185182 # # For byte-by-byte description of Energy Level Data see # <08.20.qr.elev.txt> # #=============================================================================== # # Explanation of the Radiative Transition Data # # Electron transitions were calculated # for such types of transitions: # EVEN -> EVEN M1 E2 # ODD -> EVEN E1 M2 E3 # ODD -> ODD M1 E2 # # Number of all calculated transitions 34366 # # File <08.20.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 1078 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <08.20.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 199 lowest levels. # # Total number excitations 17260: 8285 even; 8975 odd. # # Order Number of excitations # 0 1226 EVEN - EVEN # 2 4221 EVEN - EVEN # 4 2881 EVEN - EVEN # 1 6060 EVEN - ODD # 3 7029 EVEN - ODD # 0 1007 ODD - ODD # 2 3397 ODD - ODD # 4 2187 ODD - ODD # # Ionization energy according NIST database is 728.600 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 # <08.20.qr.exxs.txt> - Cross Section Table # <08.20.qr.excs.txt> - Collision Strengths Table # <08.20.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<08.20.qr.info.txt>##############################