###############################<18.33.qr.info.txt>############################## # # AA X X V V III # A A X X V V I # A A ss X X V V I # A A s s X V V I # AAAAA s X X V V I # A A s X X V V I # A A s s X X V V I # A A ss X X V III # #=============================================================================== # # Z = 33, Ne = 18, Ion = 15 # # As XVI Arsenic # # 2015-06-17 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 3) # 2p6 3s2 3p6 # 2p6 3s1 3p6 3d1 # 2p6 3s2 3p4 3d2 # excited = ODD ( 2) # 2p6 3s2 3p5 3d1 # 2p6 3s1 3p5 3d2 # # The number of the investigated levels: # EVEN - 116 ODD - 102 # # Closed inner shells [Be] not listed. # All listed shells were active in the CI approach. # #=============================================================================== # # INFORMATION ABOUT MULTICONFIGURATION APPROACH USED # # RADIAL ORBITAL BASE: # The number of radial orbitals = 42 # 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 # 9d TRO 9f TRO 9g TRO 9h TRO 9i TRO # 9k TRO 9l TRO # #=============================================================================== # # ADMIXED CONFIGURATION SELECTION REZULTS # # Common passive shells: 1s 2s # # 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 #------------------------------------------------------------------------------- # 1253 8.94E-01 5.48E-03 93 1.0E-05 7.54E-01 5.39E-03 84% 98% 3s2 3p6 # 1967 1.73E+00 1.00E-01 113 1.0E-05 1.57E+00 9.99E-02 91% 100% 3s1 3p6 3d1 # 2404 8.74E-01 7.12E-03 136 1.0E-05 6.99E-01 6.98E-03 80% 98% 3s2 3p4 3d2 # 2074 8.16E-01 3.56E-03 114 1.0E-05 6.46E-01 3.43E-03 79% 96% 3s2 3p5 3d1 # 2358 1.19E+00 3.29E-02 140 1.0E-05 1.02E+00 3.28E-02 86% 100% 3s1 3p5 3d2 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 287 ODD - 216 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 951235 ODD - 928478 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 129180 ODD - 131193 # # For byte-by-byte description of Energy Level Data see # <18.33.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 38176 # # File <18.33.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 2697 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <18.33.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 217 lowest levels. # # Total number excitations 20682: 10501 even; 10181 odd. # # Order Number of excitations # 0 1160 EVEN - EVEN # 2 4675 EVEN - EVEN # 4 4748 EVEN - EVEN # 1 6022 EVEN - ODD # 3 9248 EVEN - ODD # 0 943 ODD - ODD # 2 3795 ODD - ODD # 4 3693 ODD - ODD # # Ionization energy according NIST database is 587.600 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 # <18.33.qr.exxs.txt> - Cross Section Table # <18.33.qr.excs.txt> - Collision Strengths Table # <18.33.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<18.33.qr.info.txt>##############################