###############################<12.42.qr.info.txt>############################## # # M M X X X X X X III # MM MM X X X X X X I # M M M ooo X X X X X X I # M M M o o X X X I # M M o o X X X X X X I # M M o o X X X X X X I # M M o o X X X X X X I # M M ooo X X X X X X III # #=============================================================================== # # Z = 42, Ne = 12, Ion = 30 # # Mo XXXI Molybd. # # 2015-06-13 # # 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 5.94E-01 2.27E-03 269 1.0E-07 5.78E-01 2.27E-03 97% 100% 3s2 # 1528 7.53E-01 3.56E-02 319 1.0E-07 7.36E-01 3.56E-02 98% 100% 3p2 # 1948 6.46E-01 2.66E-02 338 1.0E-07 6.28E-01 2.66E-02 97% 100% 3s1 3d1 # 1724 4.65E-01 2.98E-04 317 1.0E-07 4.48E-01 2.96E-04 96% 100% 3d2 # 1545 4.83E-01 1.09E-03 305 1.0E-07 4.66E-01 1.09E-03 97% 100% 3s1 4s1 # 1948 4.94E-01 2.93E-03 312 1.0E-07 4.77E-01 2.93E-03 97% 100% 3s1 4d1 # 2033 4.98E-01 2.31E-03 333 1.0E-07 4.80E-01 2.31E-03 96% 100% 3p1 4p1 # 2324 4.46E-01 3.84E-04 326 1.0E-07 4.29E-01 3.83E-04 96% 100% 3d1 4d1 # 1770 4.89E-01 7.26E-04 340 1.0E-07 4.71E-01 7.24E-04 96% 100% 3s1 3p1 #------------------------------------------------------------------------------- # 2158 4.63E-01 2.64E-04 349 1.0E-07 4.44E-01 2.63E-04 96% 99% 3p1 3d1 # 1770 4.95E-01 2.24E-03 324 1.0E-07 4.78E-01 2.24E-03 97% 100% 3p1 4s1 # 1999 4.59E-01 8.08E-04 296 1.0E-07 4.43E-01 8.07E-04 97% 100% 3s1 4f1 # 2158 4.75E-01 1.46E-03 327 1.0E-07 4.57E-01 1.46E-03 96% 100% 3p1 4d1 # 2158 4.63E-01 1.10E-03 328 1.0E-07 4.45E-01 1.09E-03 96% 100% 3d1 4p1 # 2368 4.37E-01 2.17E-04 308 1.0E-07 4.21E-01 2.15E-04 96% 99% 3d1 4f1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 1825 ODD - 1700 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 1766932 ODD - 2571744 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 93020 ODD - 145105 # # For byte-by-byte description of Energy Level Data see # <12.42.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 <12.42.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 572 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <12.42.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: 3136 even; 3234 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 1730.100 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 # <12.42.qr.exxs.txt> - Cross Section Table # <12.42.qr.excs.txt> - Collision Strengths Table # <12.42.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<12.42.qr.info.txt>##############################