###############################<06.34.qr.info.txt>############################## # # SSS X X X X III X X # S S X X X X I X X # S eee X X X X I X X # SS e e X X I X # S eeeee X X X X I X X # S e X X X X I X X # S S e e X X X X I X X # SSS eee X X X X III X X # #=============================================================================== # # Z = 34, Ne = 6, Ion = 28 # # Se XXIX Selenium # # 2015-03-02 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 5) # 1s2 2s2 2p2 # 1s2 2p4 # 1s2 2s2 2p1 3p1 # 1s2 2s1 2p2 3s1 # 1s2 2s1 2p2 3d1 # excited = ODD ( 4) # 1s2 2s1 2p3 # 1s2 2s2 2p1 3s1 # 1s2 2s2 2p1 3d1 # 1s2 2s1 2p2 3p1 # # The number of the investigated levels: # EVEN - 92 ODD - 68 # # 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 3.43E-01 1.01E-03 513 1.0E-08 3.41E-01 1.01E-03 99% 100% 2s2 2p2 # 687 4.20E-01 1.06E-03 364 1.0E-08 4.19E-01 1.06E-03 100% 100% 2p4 # 1545 5.32E-01 5.05E-03 559 1.0E-08 5.30E-01 5.05E-03 100% 100% 2s2 2p1 3p1 # 1515 3.20E-01 2.36E-03 579 1.0E-08 3.18E-01 2.36E-03 99% 100% 2s1 2p2 3s1 # 1923 2.55E-01 5.41E-04 568 1.0E-08 2.53E-01 5.41E-04 99% 100% 2s1 2p2 3d1 #------------------------------------------------------------------------------- # 1037 2.54E-01 9.28E-05 488 1.0E-08 2.53E-01 9.27E-05 99% 100% 2s1 2p3 # 1324 4.93E-01 3.12E-03 524 1.0E-08 4.91E-01 3.12E-03 100% 100% 2s2 2p1 3s1 # 1724 4.47E-01 2.60E-03 515 1.0E-08 4.45E-01 2.60E-03 100% 100% 2s2 2p1 3d1 # 1743 2.85E-01 1.15E-03 624 1.0E-08 2.82E-01 1.15E-03 99% 100% 2s1 2p2 3p1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 1924 ODD - 1672 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 369016 ODD - 288636 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 63082 ODD - 48524 # # For byte-by-byte description of Energy Level Data see # <06.34.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 21963 # # File <06.34.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 701 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <06.34.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 159 lowest levels. # # Total number excitations 10957: 5247 even; 5710 odd. # # Order Number of excitations # 0 911 EVEN - EVEN # 2 3114 EVEN - EVEN # 4 2101 EVEN - EVEN # 1 3920 EVEN - ODD # 3 4279 EVEN - ODD # 0 578 ODD - ODD # 2 1840 ODD - ODD # 4 979 ODD - ODD # # Ionization energy according NIST database is 3145.900 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 # <06.34.qr.exxs.txt> - Cross Section Table # <06.34.qr.excs.txt> - Collision Strengths Table # <06.34.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<06.34.qr.info.txt>##############################