###############################<10.29.qr.info.txt>############################## # # CCC X X X X # C C X X X X # C u u X X X X # C u u X X # C u u X X X X # C uu u X X X X # C C u u u X X X X # CCC u uu X X X X # #=============================================================================== # # Z = 29, Ne = 10, Ion = 19 # # Cu XX Copper # # 2015-02-19 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 4) # 1s2 2s2 2p6 # 1s2 2s2 2p5 3p1 # 1s2 2s1 2p6 3s1 # 1s2 2s1 2p6 3d1 # excited = ODD ( 3) # 1s2 2s2 2p5 3s1 # 1s2 2s2 2p5 3d1 # 1s2 2s1 2p6 3p1 # # The number of the investigated levels: # EVEN - 17 ODD - 20 # # 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 #------------------------------------------------------------------------------- # 1123 4.83E-01 2.12E-04 735 1.0E-08 4.82E-01 2.12E-04 100% 100% 2s2 2p6 # 1831 5.17E-01 5.29E-04 968 1.0E-08 5.15E-01 5.29E-04 100% 100% 2s2 2p5 3p1 # 1483 6.26E-01 1.56E-03 817 1.0E-08 6.25E-01 1.56E-03 100% 100% 2s1 2p6 3s1 # 1879 5.74E-01 4.93E-04 806 1.0E-08 5.73E-01 4.93E-04 100% 100% 2s1 2p6 3d1 #------------------------------------------------------------------------------- # 1607 5.15E-01 5.55E-04 914 1.0E-08 5.13E-01 5.55E-04 100% 100% 2s2 2p5 3s1 # 2008 5.04E-01 4.62E-04 891 1.0E-08 5.03E-01 4.62E-04 100% 100% 2s2 2p5 3d1 # 1701 5.98E-01 1.05E-03 884 1.0E-08 5.96E-01 1.05E-03 100% 100% 2s1 2p6 3p1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 2711 ODD - 2439 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 1106202 ODD - 1173482 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 47711 ODD - 45542 # # For byte-by-byte description of Energy Level Data see # <10.29.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 1133 # # File <10.29.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 123 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <10.29.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 36 lowest levels. # # Total number excitations 549: 260 even; 289 odd. # # Order Number of excitations # 0 32 EVEN - EVEN # 2 98 EVEN - EVEN # 4 33 EVEN - EVEN # 1 224 EVEN - ODD # 3 197 EVEN - ODD # 0 42 ODD - ODD # 2 147 ODD - ODD # 4 76 ODD - ODD # # Ionization energy according NIST database is 1690.500 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 # <10.29.qr.exxs.txt> - Cross Section Table # <10.29.qr.excs.txt> - Collision Strengths Table # <10.29.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<10.29.qr.info.txt>##############################