###############################<31.42.qr.info.txt>############################## # # M M X X III III # MM MM X X I I # M M M ooo X X I I # M M M o o X I I # M M o o X X I I # M M o o X X I I # M M o o X X I I # M M ooo X X III III # #=============================================================================== # # Z = 42, Ne = 31, Ion = 11 # # Mo XII Molybd. # # 2014-03-14 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = ODD ( 1) # 3s2 3p6 3d10 4s2 4p1 # excited = EVEN ( 2) # 3s2 3p6 3d10 4s1 4p2 # 3s2 3p6 3d10 4s2 4d1 # # The number of the investigated levels: # ODD - 2 EVEN - 10 # # Closed inner shells [Ne] not listed. # All listed shells were active in the CI approach. # #=============================================================================== # # INFORMATION ABOUT MULTICONFIGURATION APPROACH USED # # RADIAL ORBITAL BASE: # The number of radial orbitals = 50 # 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 # 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 # 10s TRO 10p TRO 10d TRO 10f TRO 10g TRO # 10h TRO 10i TRO 10k TRO 10l TRO 10m TRO # #=============================================================================== # # ADMIXED CONFIGURATION SELECTION REZULTS # # Common passive shells: 1s 2s 2p # # 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 #------------------------------------------------------------------------------- # 3491 1.15E+00 5.35E-03 526 3.0E-06 1.08E+00 5.25E-03 94% 98% 4s2 4p1 #------------------------------------------------------------------------------- # 3747 1.09E+00 6.46E-03 538 3.0E-06 1.02E+00 6.35E-03 93% 98% 4s1 4p2 # 3761 1.19E+00 1.40E-02 561 2.5E-06 1.12E+00 1.39E-02 95% 99% 4s2 4d1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # ODD - 603 EVEN - 1064 # # The total number of terms # (configuration state functions) # of all mixed configurations: # ODD - 950225 EVEN - 2140974 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # ODD - 10369 EVEN - 69713 # # For byte-by-byte description of Energy Level Data see # <31.42.qr.elev.txt> # #=============================================================================== # # Explanation of the Radiative Transition Data # # Electron transitions were calculated # for such types of transitions: # ODD -> ODD # EVEN -> ODD Not calculated # EVEN -> EVEN Not # # Number of all calculated transitions 124 # # File <31.42.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 16 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <31.42.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 11 lowest levels. # # Total number excitations 66: 46 even; 20 odd. # # Order Number of excitations # 2 1 ODD - ODD # 1 17 ODD - EVEN # 3 10 ODD - EVEN # 0 12 EVEN - EVEN # 2 42 EVEN - EVEN # 4 15 EVEN - EVEN # # Ionization energy according NIST database is 230.280 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 # <31.42.qr.exxs.txt> - Cross Section Table # <31.42.qr.excs.txt> - Collision Strengths Table # <31.42.qr.info.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<31.42.qr.info.txt>##############################