###############################<12.50.qr.info.txt>############################## # # SSS X X X X X X III X X # S S X X X X X X I X X # S n n X X X X X X I X X # SS n n n X X X I X # S nn n X X X X X X I X X # S n n X X X X X X I X X # S S n n X X X X X X I X X # SSS n n X X X X X X III X X # #=============================================================================== # # Z = 50, Ne = 12, Ion = 38 # # Sn XXXIX Tin # # 2015-06-16 # # 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 6.87E-01 1.59E-03 235 1.0E-07 6.64E-01 1.59E-03 97% 100% 3s2 # 1528 1.02E+00 6.53E-02 273 1.0E-07 9.99E-01 6.53E-02 98% 100% 3p2 # 1948 8.65E-01 4.96E-02 287 1.0E-07 8.40E-01 4.96E-02 97% 100% 3s1 3d1 # 1724 5.52E-01 2.24E-04 273 1.0E-07 5.28E-01 2.23E-04 96% 99% 3d2 # 1545 5.76E-01 7.81E-04 268 1.0E-07 5.53E-01 7.80E-04 96% 100% 3s1 4s1 # 1948 5.85E-01 1.91E-03 270 1.0E-07 5.62E-01 1.91E-03 96% 100% 3s1 4d1 # 2033 5.94E-01 1.65E-03 296 1.0E-07 5.70E-01 1.65E-03 96% 100% 3p1 4p1 # 2324 5.36E-01 3.04E-04 273 1.0E-07 5.13E-01 3.02E-04 96% 100% 3d1 4d1 # 1770 5.82E-01 5.45E-04 295 1.0E-07 5.57E-01 5.43E-04 96% 100% 3s1 3p1 #------------------------------------------------------------------------------- # 2158 5.52E-01 1.95E-04 298 1.0E-07 5.26E-01 1.94E-04 95% 99% 3p1 3d1 # 1770 5.92E-01 1.64E-03 285 1.0E-07 5.68E-01 1.64E-03 96% 100% 3p1 4s1 # 1999 5.48E-01 5.59E-04 248 1.0E-07 5.26E-01 5.57E-04 96% 100% 3s1 4f1 # 2158 5.71E-01 1.14E-03 283 1.0E-07 5.47E-01 1.14E-03 96% 100% 3p1 4d1 # 2158 5.57E-01 8.93E-04 278 1.0E-07 5.33E-01 8.91E-04 96% 100% 3d1 4p1 # 2368 5.27E-01 1.70E-04 256 1.0E-07 5.04E-01 1.69E-04 96% 99% 3d1 4f1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 1580 ODD - 1463 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 1418870 ODD - 2048152 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 83955 ODD - 130377 # # For byte-by-byte description of Energy Level Data see # <12.50.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 <12.50.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 543 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <12.50.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: 3169 even; 3201 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 2687.000 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 # <12.50.qr.exxs.txt> - Cross Section Table # <12.50.qr.excs.txt> - Collision Strengths Table # <12.50.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<12.50.qr.info.txt>##############################