###############################<45.86.qr.info.txt>############################## # # EEEEE X X L III III # E X X L I I # E m m X X L I I # EEE mmmm X L I I # E m m m X X L I I # E m m m X X L I I # E m m m X X L I I # EEEEE m m m X X LLLLL III III # #=============================================================================== # # Z = 86, Ne = 45, Ion = 41 # # Em XLII Emanat. # # 2014-11-03 # # Author: R. Karpuskiene # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 2) # 4s2 4p6 4d9 # 4s2 4p6 4d8 5s1 # excited = ODD ( 2) # 4s2 4p5 4d10 # 4s2 4p6 4d8 4f1 # # The number of the investigated levels: # EVEN - 18 ODD - 83 # # Closed inner shells [Ni] not listed. # All listed shells were active in the CI approach. # #=============================================================================== # # INFORMATION ABOUT MULTICONFIGURATION APPROACH USED # # RADIAL ORBITAL BASE: # The number of radial orbitals = 51 # 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 QR 5p QR 5d QR 5f QR 5g QR # 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 # 9s TRO 9p TRO 9d TRO 9f TRO 9g TRO # 9h TRO 9i TRO 9k TRO 10s TRO 10p TRO # 10d TRO 10f TRO 10g TRO 10h TRO 10i TRO # 10k TRO # #=============================================================================== # # ADMIXED CONFIGURATION SELECTION REZULTS # # Common passive shells: 1s 2s 2p 3s 3p 3d # # 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 #------------------------------------------------------------------------------- # 1870 1.46E+00 2.27E-03 14 1.0E-04 9.81E-01 1.97E-03 67% 87% 4p6 4d9 # 2549 1.55E+00 2.92E-03 24 1.0E-04 1.05E+00 2.57E-03 68% 88% 4p6 4d8 5s1 #------------------------------------------------------------------------------- # 1869 4.33E+00 3.58E-01 19 1.0E-04 3.87E+00 3.58E-01 89% 100% 4p5 4d10 # 3027 1.45E+00 1.26E-02 18 1.0E-04 9.34E-01 1.23E-02 64% 97% 4p6 4d8 4f1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 39 ODD - 33 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 51695 ODD - 138553 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 15465 ODD - 70943 # # For byte-by-byte description of Energy Level Data see # <45.86.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 6762 # # File <45.86.qr.tran.txt> contains selected transitions # with emission probabilities A > 1.0E+03 1/s # # Number of selected transitions 1750 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <45.86.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 100 lowest levels. # # Total number excitations 3704: 3511 even; 193 odd. # # Order Number of excitations # 0 27 EVEN - EVEN # 2 125 EVEN - EVEN # 4 110 EVEN - EVEN # 1 697 EVEN - ODD # 3 1164 EVEN - ODD # 5 977 EVEN - ODD # 0 484 ODD - ODD # 2 2215 ODD - ODD # 4 2786 ODD - ODD # 6 2228 ODD - ODD # # Ionization energy according NIST database is 0.000 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 # <45.86.qr.exxs.txt> - Cross Section Table # <45.86.qr.excs.txt> - Collision Strengths Table # Collision rates were not calculated. # #=============================================================================== # # COMMENTS: # ###############################<45.86.qr.info.txt>##############################