###############################<36.42.qr.info.txt>############################## # # M M V V III III # MM MM V V I I # M M M ooo V V I I # M M M o o V V I I # M M o o V V I I # M M o o V V I I # M M o o V V I I # M M ooo V III III # #=============================================================================== # # Z = 42, Ne = 36, Ion = 6 # # Mo VII Molybd. # # 2015-03-25 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 1) # 3s2 3p6 3d10 4s2 4p6 # excited = ODD ( 1) # 3s2 3p6 3d10 4s2 4p5 4d1 # # The number of the investigated levels: # EVEN - 1 ODD - 12 # # 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 = 46 # 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 9d TRO 9f TRO 9g TRO 9h TRO # 9i TRO 9k TRO 9l 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 #------------------------------------------------------------------------------- # 3139 1.13E+00 7.94E-03 1899 1.0E-07 1.13E+00 7.93E-03 100% 100% 4p6 #------------------------------------------------------------------------------- # 4573 1.07E+00 6.60E-03 2419 1.0E-07 1.07E+00 6.59E-03 100% 100% 4p5 4d1 #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 1899 ODD - 2419 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 449167 ODD - 14023416 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 5118 ODD - 225331 # # For byte-by-byte description of Energy Level Data see # <36.42.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 108 # # File <36.42.qr.tran.txt> contains selected transitions # with emission probabilities A > 1.0E+00 1/s # # Number of selected transitions 48 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <36.42.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 12 lowest levels. # # Total number excitations 66: 60 even; 6 odd. # # Order Number of excitations # 0 0 EVEN - EVEN # 2 0 EVEN - EVEN # 1 3 EVEN - ODD # 3 3 EVEN - ODD # 0 12 ODD - ODD # 2 56 ODD - ODD # 4 41 ODD - ODD # # Ionization energy according NIST database is 125.638 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 # <36.42.qr.exxs.txt> - Cross Section Table # <36.42.qr.excs.txt> - Collision Strengths Table # <36.42.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<36.42.qr.info.txt>##############################