###############################<12.46.qr.info.txt>############################## # # PPPP d X X X X X X V V # P P d X X X X X X V V # P P d X X X X X X V V # PPPP dd d X X X V V # P d dd X X X X X X V V # P d d X X X X X X V V # P d d X X X X X X V V # P dddd X X X X X X V # #=============================================================================== # # Z = 46, Ne = 12, Ion = 34 # # Pd XXXV Pallad. # # 2015-06-15 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 8) # 2s2 2p6 3s2 # 2s2 2p6 3p2 # 2s2 2p6 3s1 3d1 # 2s2 2p6 3d2 # 2s2 2p6 3s1 4s1 # 2s2 2p6 3s1 4d1 # 2s2 2p6 3p1 4p1 # 2s2 2p6 3d1 4d1 # excited = ODD ( 7) # 2s2 2p6 3s1 3p1 # 2s2 2p6 3p1 3d1 # 2s2 2p6 3p1 4s1 # 2s2 2p6 3s1 4f1 # 2s2 2p6 3p1 4d1 # 2s2 2p6 3d1 4p1 # 2s2 2p6 3d1 4f1 # # The number of the investigated levels: # EVEN - 53 ODD - 68 # # Closed inner shells [He] not listed. # All listed shells were active in the CI approach. # #=============================================================================== # # INFORMATION ABOUT MULTICONFIGURATION APPROACH USED # # RADIAL ORBITAL BASE: # The number of radial orbitals = 45 # 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 QR 4p QR 4d QR 4f QR # 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 8s TRO 8p TRO # 8d TRO 8f TRO 8g TRO 8h TRO 8i TRO # 8k TRO 9s TRO 9p TRO 9d TRO 9f TRO # 9g TRO 9h TRO 9i TRO 9k TRO 9l TRO # #=============================================================================== # # ADMIXED CONFIGURATION SELECTION REZULTS # # Common passive shells: 1s # # 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 #------------------------------------------------------------------------------- # 1170 6.27E-01 1.91E-03 256 1.0E-07 6.10E-01 1.91E-03 97% 100% 3s2 # 1528 8.53E-01 4.54E-02 301 1.0E-07 8.35E-01 4.54E-02 98% 100% 3p2 # 1948 7.26E-01 3.42E-02 315 1.0E-07 7.06E-01 3.42E-02 97% 100% 3s1 3d1 # 1724 4.95E-01 2.58E-04 300 1.0E-07 4.76E-01 2.57E-04 96% 99% 3d2 # 1545 5.15E-01 9.28E-04 287 1.0E-07 4.97E-01 9.27E-04 97% 100% 3s1 4s1 # 1948 5.25E-01 2.39E-03 289 1.0E-07 5.07E-01 2.38E-03 97% 100% 3s1 4d1 # 2033 5.31E-01 1.96E-03 318 1.0E-07 5.13E-01 1.96E-03 96% 100% 3p1 4p1 # 2324 4.77E-01 3.42E-04 299 1.0E-07 4.58E-01 3.40E-04 96% 100% 3d1 4d1 # 1770 5.21E-01 6.31E-04 315 1.0E-07 5.01E-01 6.29E-04 96% 100% 3s1 3p1 #------------------------------------------------------------------------------- # 2158 4.93E-01 2.27E-04 326 1.0E-07 4.73E-01 2.25E-04 96% 99% 3p1 3d1 # 1770 5.29E-01 1.93E-03 307 1.0E-07 5.11E-01 1.93E-03 97% 100% 3p1 4s1 # 1999 4.87E-01 6.75E-04 271 1.0E-07 4.70E-01 6.73E-04 96% 100% 3s1 4f1 # 2158 5.08E-01 1.30E-03 309 1.0E-07 4.89E-01 1.30E-03 96% 100% 3p1 4d1 # 2158 4.96E-01 9.94E-04 305 1.0E-07 4.77E-01 9.92E-04 96% 100% 3d1 4p1 # 2368 4.67E-01 1.90E-04 281 1.0E-07 4.49E-01 1.89E-04 96% 99% 3d1 4f1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 1721 ODD - 1591 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 1661555 ODD - 2410350 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 87233 ODD - 136676 # # For byte-by-byte description of Energy Level Data see # <12.46.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 11849 # # File <12.46.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 561 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <12.46.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 120 lowest levels. # # Total number excitations 6370: 3135 even; 3235 odd. # # Order Number of excitations # 0 281 EVEN - EVEN # 2 969 EVEN - EVEN # 4 667 EVEN - EVEN # 1 1971 EVEN - ODD # 3 2572 EVEN - ODD # 5 1364 EVEN - ODD # 0 442 ODD - ODD # 2 1722 ODD - ODD # 4 1499 ODD - ODD # 6 649 ODD - ODD # # Ionization energy according NIST database is 2180.900 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 # <12.46.qr.exxs.txt> - Cross Section Table # <12.46.qr.excs.txt> - Collision Strengths Table # <12.46.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<12.46.qr.info.txt>##############################