###############################<16.23.qr.info.txt>############################## # # V V V V III III III # V V V V I I I # V V V V I I I # V V V V I I I # V V V V I I I # V V V V I I I # V V V V I I I # V V III III III # #=============================================================================== # # Z = 23, Ne = 16, Ion = 7 # # V VIII Vanadium # # 2015-05-24 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 4) # 2p6 3s2 3p4 # 2p6 3p6 # 2p6 3s1 3p4 3d1 # 2p6 3s2 3p2 3d2 # excited = ODD ( 4) # 2p6 3s1 3p5 # 2p6 3s2 3p3 3d1 # 2p6 3p5 3d1 # 2p6 3s1 3p3 3d2 # # The number of the investigated levels: # EVEN - 173 ODD - 336 # # Closed inner shells [Be] not listed. # All listed shells were active in the CI approach. # #=============================================================================== # # INFORMATION ABOUT MULTICONFIGURATION APPROACH USED # # RADIAL ORBITAL BASE: # The number of radial orbitals = 42 # 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 TRO 4p TRO 4d TRO 4f TRO # 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 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 # #=============================================================================== # # ADMIXED CONFIGURATION SELECTION REZULTS # # Common passive shells: 1s 2s # # 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 #------------------------------------------------------------------------------- # 1283 6.20E-01 7.17E-03 143 1.0E-05 5.55E-01 7.08E-03 90% 99% 3s2 3p4 # 826 5.28E+00 7.94E-01 109 1.0E-05 5.22E+00 7.94E-01 99% 100% 3p6 # 2019 7.89E-01 5.02E-02 171 1.0E-05 7.17E-01 5.01E-02 91% 100% 3s1 3p4 3d1 # 2404 6.93E-01 2.12E-02 182 1.0E-05 6.17E-01 2.11E-02 89% 99% 3s2 3p2 3d2 # 1200 9.38E-01 6.99E-02 134 1.0E-05 8.76E-01 6.98E-02 93% 100% 3s1 3p5 # 2077 6.06E-01 9.94E-03 174 1.0E-05 5.33E-01 9.82E-03 88% 99% 3s2 3p3 3d1 # 1418 1.31E+00 1.26E-01 149 1.0E-05 1.25E+00 1.26E-01 95% 100% 3p5 3d1 # 2361 6.66E-01 2.08E-02 191 1.0E-05 5.91E-01 2.06E-02 89% 99% 3s1 3p3 3d2 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 483 ODD - 499 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 1778454 ODD - 3291712 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 189328 ODD - 382863 # # For byte-by-byte description of Energy Level Data see # <16.23.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 201617 # # File <16.23.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 7473 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <16.23.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 508 lowest levels. # # Total number excitations 113024: 62798 even; 50226 odd. # # Order Number of excitations # 0 2719 EVEN - EVEN # 2 10596 EVEN - EVEN # 4 10147 EVEN - EVEN # 1 29259 EVEN - ODD # 3 44900 EVEN - ODD # 0 10003 ODD - ODD # 2 40011 ODD - ODD # 4 41128 ODD - ODD # # Ionization energy according NIST database is 173.550 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 # <16.23.qr.exxs.txt> - Cross Section Table # <16.23.qr.excs.txt> - Collision Strengths Table # <16.23.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<16.23.qr.info.txt>##############################