###############################<12.54.qr.info.txt>############################## # # X X X X L III III III # X X X X L I I I # X X eee X X L I I I # X e e X L I I I # X X eeeee X X L I I I # X X e X X L I I I # X X e e X X L I I I # X X eee X X LLLLL III III III # #=============================================================================== # # Z = 54, Ne = 12, Ion = 42 # # Xe XLIII Xenon # # 2015-06-17 # # 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 7.55E-01 1.31E-03 218 1.0E-07 7.31E-01 1.31E-03 97% 100% 3s2 # 1528 1.31E+00 1.14E-01 259 1.0E-07 1.28E+00 1.14E-01 98% 100% 3p2 # 1948 1.09E+00 8.83E-02 271 1.0E-07 1.07E+00 8.82E-02 98% 100% 3s1 3d1 # 1724 6.24E-01 2.05E-04 260 1.0E-07 5.98E-01 2.04E-04 96% 99% 3d2 # 1545 6.50E-01 6.60E-04 244 1.0E-07 6.25E-01 6.59E-04 96% 100% 3s1 4s1 # 1948 6.58E-01 1.52E-03 250 1.0E-07 6.33E-01 1.52E-03 96% 100% 3s1 4d1 # 2033 6.71E-01 1.39E-03 279 1.0E-07 6.45E-01 1.39E-03 96% 100% 3p1 4p1 # 2324 6.12E-01 2.78E-04 255 1.0E-07 5.86E-01 2.77E-04 96% 100% 3d1 4d1 # 1770 6.54E-01 4.76E-04 270 1.0E-07 6.27E-01 4.75E-04 96% 100% 3s1 3p1 #------------------------------------------------------------------------------- # 2158 6.25E-01 1.79E-04 282 1.0E-07 5.98E-01 1.77E-04 96% 99% 3p1 3d1 # 1770 6.69E-01 1.38E-03 264 1.0E-07 6.43E-01 1.38E-03 96% 100% 3p1 4s1 # 1999 6.23E-01 4.67E-04 229 1.0E-07 5.99E-01 4.65E-04 96% 100% 3s1 4f1 # 2158 6.48E-01 1.01E-03 262 1.0E-07 6.22E-01 1.00E-03 96% 100% 3p1 4d1 # 2158 6.33E-01 8.04E-04 267 1.0E-07 6.08E-01 8.02E-04 96% 100% 3d1 4p1 # 2368 6.04E-01 1.63E-04 241 1.0E-07 5.79E-01 1.62E-04 96% 99% 3d1 4f1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 1457 ODD - 1354 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 1265490 ODD - 1823608 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 81622 ODD - 128033 # # For byte-by-byte description of Energy Level Data see # <12.54.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 <12.54.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 532 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <12.54.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: 3129 even; 3241 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 3243.000 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 # <12.54.qr.exxs.txt> - Cross Section Table # <12.54.qr.excs.txt> - Collision Strengths Table # <12.54.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<12.54.qr.info.txt>##############################