###############################<15.38.qr.info.txt>############################## # # SSS X X X X III V V # S S X X X X I V V # S r rr X X X X I V V # SS r r X X I V V # S r X X X X I V V # S r X X X X I V V # S S r X X X X I V V # SSS rrr X X X X III V # #=============================================================================== # # Z = 38, Ne = 15, Ion = 23 # # Sr XXIV Stront. # # 2015-05-23 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = ODD ( 4) # 2p6 3s2 3p3 # 2p6 3p5 # 2p6 3s1 3p3 3d1 # 2p6 3s2 3p1 3d2 # excited = EVEN ( 4) # 2p6 3s1 3p4 # 2p6 3s2 3p2 3d1 # 2p6 3p4 3d1 # 2p6 3s1 3p2 3d2 # # The number of the investigated levels: # ODD - 124 EVEN - 275 # # 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 6.83E-01 3.68E-03 60 1.0E-05 5.31E-01 3.61E-03 78% 98% 3s2 3p3 # 838 4.36E+00 4.83E-01 50 1.0E-05 4.21E+00 4.83E-01 97% 100% 3p5 # 2019 8.17E-01 2.75E-02 78 1.0E-05 6.59E-01 2.74E-02 81% 100% 3s1 3p3 3d1 # 2152 9.08E-01 2.07E-02 77 1.0E-05 7.49E-01 2.06E-02 82% 100% 3s2 3p1 3d2 # 1201 1.03E+00 3.97E-02 58 1.0E-05 8.78E-01 3.97E-02 85% 100% 3s1 3p4 # 2077 7.33E-01 1.11E-02 68 1.0E-05 5.66E-01 1.10E-02 77% 99% 3s2 3p2 3d1 # 1419 1.41E+00 7.08E-02 65 1.0E-05 1.25E+00 7.07E-02 89% 100% 3p4 3d1 # 2361 7.26E-01 1.35E-02 73 1.0E-05 5.54E-01 1.34E-02 76% 99% 3s1 3p2 3d2 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # ODD - 197 EVEN - 191 # # The total number of terms # (configuration state functions) # of all mixed configurations: # ODD - 300335 EVEN - 576384 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # ODD - 62765 EVEN - 125465 # # For byte-by-byte description of Energy Level Data see # <15.38.qr.elev.txt> # #=============================================================================== # # Explanation of the Radiative Transition Data # # Electron transitions were calculated # for such types of transitions: # ODD -> ODD M1 E2 # EVEN -> ODD E1 M2 E3 # EVEN -> EVEN M1 E2 # # Number of all calculated transitions 131444 # # File <15.38.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 8823 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <15.38.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 398 lowest levels. # # Total number excitations 75911: 43712 even; 32199 odd. # # Order Number of excitations # 0 1568 ODD - ODD # 2 6012 ODD - ODD # 4 5338 ODD - ODD # 1 18808 ODD - EVEN # 3 27808 ODD - EVEN # 0 7164 EVEN - EVEN # 2 28288 EVEN - EVEN # 4 28063 EVEN - EVEN # # Ionization energy according NIST database is 1110.000 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 # <15.38.qr.exxs.txt> - Cross Section Table # <15.38.qr.excs.txt> - Collision Strengths Table # <15.38.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<15.38.qr.info.txt>##############################