###############################<09.40.qr.info.txt>############################## # # ZZZZZ X X X X X X III III # Z X X X X X X I I # Z r rr X X X X X X I I # Z r r X X X I I # Z r X X X X X X I I # Z r X X X X X X I I # Z r X X X X X X I I # ZZZZZ rrr X X X X X X III III # #=============================================================================== # # Z = 40, Ne = 9, Ion = 31 # # Zr XXXII Zircon. # # 2015-02-27 # # 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 4.85E-01 1.05E-04 594 1.0E-08 4.82E-01 1.05E-04 99% 100% 2s2 2p5 # 1834 5.41E-01 5.52E-04 723 1.0E-08 5.37E-01 5.52E-04 99% 100% 2s2 2p4 3p1 # 1511 6.15E-01 1.21E-03 654 1.0E-08 6.12E-01 1.21E-03 99% 100% 2s1 2p5 3s1 # 1919 5.48E-01 2.67E-04 649 1.0E-08 5.45E-01 2.66E-04 99% 100% 2s1 2p5 3d1 #------------------------------------------------------------------------------- # 1021 5.84E-01 1.56E-04 520 1.0E-08 5.81E-01 1.56E-04 100% 100% 2s1 2p6 # 1612 5.41E-01 5.55E-04 687 1.0E-08 5.37E-01 5.55E-04 99% 100% 2s2 2p4 3s1 # 2013 5.20E-01 4.07E-04 690 1.0E-08 5.16E-01 4.07E-04 99% 100% 2s2 2p4 3d1 # 1741 5.81E-01 6.35E-04 689 1.0E-08 5.77E-01 6.35E-04 99% 100% 2s1 2p5 3p1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # ODD - 2106 EVEN - 2150 # # The total number of terms # (configuration state functions) # of all mixed configurations: # ODD - 1074332 EVEN - 1045792 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # ODD - 92560 EVEN - 94097 # # For byte-by-byte description of Energy Level Data see # <09.40.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 <09.40.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 460 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <09.40.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: 2743 even; 2992 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 3950.000 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 # <09.40.qr.exxs.txt> - Cross Section Table # <09.40.qr.excs.txt> - Collision Strengths Table # <09.40.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<09.40.qr.info.txt>##############################