###############################<03.03.qr.info.txt>############################## # # L i III # L I # L iii I # L i I # L i I # L i I # L i I # LLLLL iii III # #=============================================================================== # # Z = 3, Ne = 3, Ion = 0 # # Li I Lithium # # 2015-09-16 # # Author: P. Bogdanovich # #=============================================================================== # # Approach used: QR+CI. # Energy operator: Breit-Pauli. # References: [05-3,08-3]. # #=============================================================================== # # INVESTIGATED CONFIGURATIONS: # ground + excited = EVEN ( 3) # 1s2 2s1 # 1s2 3s1 # 1s2 3d1 # excited = ODD ( 2) # 1s2 2p1 # 1s2 3p1 # # The number of the investigated levels: # EVEN - 4 ODD - 4 # # Closed inner shells [ } not listed. # All listed shells were active in the CI approach. # #=============================================================================== # # INFORMATION ABOUT MULTICONFIGURATION APPROACH USED # # RADIAL ORBITAL BASE: # The number of radial orbitals =114 # QR - quasirelativistic radial orbital [05-4,06-5,07-3] # TRO - transformed radial orbital # for virtual excitations [99-4,08-3] # 1s QR 2p QR 2s 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 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 # 11s TRO 11p TRO 11d TRO 11f TRO 11g TRO # 11h TRO 11i TRO 11k TRO 11l TRO 11m TRO # 11n TRO 12s TRO 12p TRO 12d TRO 12f TRO # 12g TRO 12h TRO 12i TRO 12k TRO 12l TRO # 12m TRO 12n TRO 12o TRO 13s TRO 13p TRO # 13d TRO 13f TRO 13g TRO 13h TRO 13i TRO # 13k TRO 13l TRO 13m TRO 13n TRO 13o TRO # 13q TRO 14s TRO 14p TRO 14d TRO 14f TRO # 14g TRO 14h TRO 14i TRO 14k TRO 14l TRO # 14m TRO 14n TRO 14o TRO 14q TRO 14r TRO # 15s TRO 15p TRO 15d TRO 16p TRO 16f TRO # 17s TRO 17p TRO 17d TRO 18p TRO # #=============================================================================== # # ADMIXED CONFIGURATION SELECTION REZULTS # # Common passive shells: # # 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 #------------------------------------------------------------------------------- # 1453 5.75E-02 3.96E-04 1365 1.0E-39 5.75E-02 3.96E-04 100% 100% 2s1 # 1453 5.64E-02 3.86E-04 1365 1.0E-39 5.64E-02 3.86E-04 100% 100% 3s1 # 2248 5.61E-02 3.84E-04 2183 1.0E-39 5.61E-02 3.84E-04 100% 100% 3d1 # 1870 5.59E-02 3.80E-04 1803 1.0E-39 5.59E-02 3.80E-04 100% 100% 2p1 # 1870 5.54E-02 3.74E-04 1803 1.0E-39 5.54E-02 3.74E-04 100% 100% 3p1 #------------------------------------------------------------------------------- #------------------------------------------------------------------------------- # # The final numbers of selected # admixed configurations [01-2,01-4,05-1,06-2] # EVEN - 3651 ODD - 2461 # # The total number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 99601 ODD - 82958 # # The used reduced [02-1,04-1] number of terms # (configuration state functions) # of all mixed configurations: # EVEN - 6325 ODD - 3847 # # For byte-by-byte description of Energy Level Data see # <03.03.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 50 # # File <03.03.qr.tran.txt> contains selected transitions # with emission probabilities A > Amax * 1.0E-02 # # Number of selected transitions 11 # # Transitions from each initial level were ordered # in descending probabilities order. # # For byte-by-byte description of Radiative Transition Data see # <03.03.qr.tran.txt> # #=============================================================================== # # Explanation of Electron-impact Excitation Data # # Excitations by electron impact # (plane-wave Born approximation) # were calculated for 7 lowest levels. # # Total number excitations 27: 11 even; 16 odd. # # Order Number of excitations # 0 1 EVEN - EVEN # 2 4 EVEN - EVEN # 4 0 EVEN - EVEN # 1 14 EVEN - ODD # 3 6 EVEN - ODD # 0 2 ODD - ODD # 2 5 ODD - ODD # # Ionization energy according NIST database is 5.392 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 # <03.03.qr.exxs.txt> - Cross Section Table # <03.03.qr.excs.txt> - Collision Strengths Table # <03.03.qr.ecst.txt> - Effective Collision Strengths Table # #=============================================================================== # # COMMENTS: # ###############################<03.03.qr.info.txt>##############################