Obliczenia wykonane programem Molpro (cząsteczki Cl2, F2, N2, P2). Uwaga 1: stan podstawowy ma numer 1 (czyli pierwszy stan wzbudzony to stan nr 2) Uwaga 2: współczynniki (Coefficient) należy pomnożyć przez 1/sqrt(2), żeby otrzymać wartości do porównania z wynikami z Gaussiana Uwaga 3: zauważmy, że np. stany nr 13 i 14 cząsteczki F2 są zdominowane przeż wyznaczniki podwójnie wzbudzone ************************************************************************************************************* cząsteczka Cl2, metoda EOM-CCSD, baza aug-cc-pVTZ Nr stanu energia siła oscylatora wzbudzenia [eV] 2.1 3.723 0.00071168 3.1 3.723 0.00071168 4.1 6.413 0.00000000 5.1 6.413 0.00000000 6.1 8.761 0.00000000 7.1 8.761 0.00000000 8.1 9.407 0.49300191 9.1 9.609 0.06657757 10.1 9.609 0.06657757 11.1 9.824 0.00000000 12.1 9.824 0.00000000 13.1 9.904 0.00000000 Results for state 2.1: Excitation energy 0.13680387 au 3.723 eV 30024.98 cm-1 Coefficient Excitation -0.87536 16.1 -> 18.1 0.36229 16.1 -> 19.1 Results for state 3.1: Excitation energy 0.13680387 au 3.723 eV 30024.98 cm-1 Coefficient Excitation -0.87536 17.1 -> 18.1 0.36229 17.1 -> 19.1 Results for state 4.1: Excitation energy 0.23568090 au 6.413 eV 51725.98 cm-1 Coefficient Excitation -0.85995 14.1 -> 18.1 0.35798 14.1 -> 19.1 -0.15457 16.1 -> 18.1 13.1 -> 18.1 0.11991 16.1 -> 18.1 13.1 -> 19.1 Results for state 5.1: Excitation energy 0.23568093 au 6.413 eV 51725.98 cm-1 Coefficient Excitation -0.85995 15.1 -> 18.1 0.35798 15.1 -> 19.1 -0.15456 17.1 -> 18.1 13.1 -> 18.1 0.11991 17.1 -> 18.1 13.1 -> 19.1 Results for state 6.1: Excitation energy 0.32195226 au 8.761 eV 70660.35 cm-1 Coefficient Excitation -0.64584 16.1 -> 25.1 -0.55135 16.1 -> 20.1 -0.31803 17.1 -> 25.1 -0.27150 17.1 -> 20.1 Results for state 7.1: Excitation energy 0.32195227 au 8.761 eV 70660.36 cm-1 Coefficient Excitation -0.64584 17.1 -> 25.1 -0.55135 17.1 -> 20.1 0.31803 16.1 -> 25.1 0.27150 16.1 -> 20.1 Results for state 8.1: Excitation energy 0.34568489 au 9.407 eV 75869.06 cm-1 Coefficient Excitation -0.64711 13.1 -> 18.1 -0.44156 16.1 -> 22.1 -0.44156 17.1 -> 21.1 0.21187 13.1 -> 19.1 -0.10599 16.1 -> 30.1 -0.10599 17.1 -> 29.1 Results for state 9.1: Excitation energy 0.35312850 au 9.609 eV 77502.75 cm-1 Coefficient Excitation -0.78358 17.1 -> 19.1 -0.35327 17.1 -> 18.1 0.26229 16.1 -> 19.1 0.24674 17.1 -> 26.1 0.14402 15.1 -> 20.1 0.11825 16.1 -> 18.1 -0.10680 15.1 -> 19.1 13.1 -> 18.1 Results for state 10.1: Excitation energy 0.35312850 au 9.609 eV 77502.75 cm-1 Coefficient Excitation 0.78358 16.1 -> 19.1 0.35327 16.1 -> 18.1 0.26229 17.1 -> 19.1 -0.24674 16.1 -> 26.1 -0.14402 14.1 -> 20.1 0.11825 17.1 -> 18.1 0.10680 14.1 -> 19.1 13.1 -> 18.1 Results for state 11.1: Excitation energy 0.36104091 au 9.824 eV 79239.32 cm-1 Coefficient Excitation 0.57298 17.1 -> 22.1 0.57298 16.1 -> 21.1 0.34801 17.1 -> 21.1 -0.34801 16.1 -> 22.1 Results for state 12.1: Excitation energy 0.36104092 au 9.824 eV 79239.32 cm-1 Coefficient Excitation 0.57298 16.1 -> 22.1 -0.57298 17.1 -> 21.1 0.34801 16.1 -> 21.1 0.34801 17.1 -> 22.1 Results for state 13.1: Excitation energy 0.36395664 au 9.904 eV 79879.25 cm-1 Coefficient Excitation -0.66889 16.1 -> 21.1 0.66889 17.1 -> 22.1 ************************************************************************************************************* cząsteczka F2, metoda EOM-CCSD, baza aug-cc-pVTZ Nr stanu energia siła oscylatora wzbudzenia [eV] 2.1 4.869 0.00015256 3.1 4.869 0.00015256 4.1 8.199 0.00000000 5.1 8.199 0.00000000 6.1 13.069 0.00000000 7.1 13.069 0.00000000 8.1 13.483 0.34033484 9.1 13.828 0.03250032 10.1 13.828 0.03250032 11.1 14.250 0.00000000 12.1 14.250 0.00000000 13.1 14.273 0.00000000 14.1 14.273 0.00000000 15.1 14.296 0.00000000 Results for state 2.1: Excitation energy 0.17892865 au 4.869 eV 39270.30 cm-1 Coefficient Excitation 0.79892 8.1 -> 10.1 -0.48632 8.1 -> 11.1 -0.15096 7.1 -> 11.1 5.1 -> 10.1 0.13840 7.1 -> 10.1 5.1 -> 10.1 0.13128 9.1 -> 10.1 -0.12545 7.1 -> 10.1 5.1 -> 11.1 Results for state 3.1: Excitation energy 0.17892865 au 4.869 eV 39270.30 cm-1 Coefficient Excitation -0.79892 9.1 -> 10.1 0.48632 9.1 -> 11.1 0.15096 7.1 -> 11.1 6.1 -> 10.1 -0.13840 7.1 -> 10.1 6.1 -> 10.1 0.13128 8.1 -> 10.1 0.12545 7.1 -> 10.1 6.1 -> 11.1 Results for state 4.1: Excitation energy 0.30131428 au 8.199 eV 66130.84 cm-1 Coefficient Excitation -0.78185 5.1 -> 10.1 0.47719 5.1 -> 11.1 0.22161 8.1 -> 10.1 7.1 -> 11.1 -0.21278 8.1 -> 10.1 7.1 -> 10.1 0.19573 8.1 -> 11.1 7.1 -> 10.1 Results for state 5.1: Excitation energy 0.30131441 au 8.199 eV 66130.87 cm-1 Coefficient Excitation 0.78177 6.1 -> 10.1 -0.47714 6.1 -> 11.1 -0.22162 9.1 -> 10.1 7.1 -> 11.1 0.21278 9.1 -> 10.1 7.1 -> 10.1 -0.19574 9.1 -> 11.1 7.1 -> 10.1 Results for state 6.1: Excitation energy 0.48028775 au 13.069 eV 105410.98 cm-1 Coefficient Excitation -0.85980 8.1 -> 12.1 -0.37560 8.1 -> 17.1 -0.16471 7.1 -> 10.1 5.1 -> 12.1 0.13742 7.1 -> 11.1 5.1 -> 12.1 Results for state 7.1: Excitation energy 0.48028791 au 13.069 eV 105411.01 cm-1 Coefficient Excitation -0.86138 9.1 -> 12.1 -0.37629 9.1 -> 17.1 -0.16491 7.1 -> 10.1 6.1 -> 12.1 0.13759 7.1 -> 11.1 6.1 -> 12.1 Results for state 8.1: Excitation energy 0.49549619 au 13.483 eV 108748.84 cm-1 Coefficient Excitation 0.52894 7.1 -> 10.1 0.42073 9.1 -> 14.1 0.42073 8.1 -> 13.1 -0.31087 9.1 -> 13.1 0.31087 8.1 -> 14.1 -0.25311 7.1 -> 11.1 Results for state 9.1: Excitation energy 0.50816554 au 13.828 eV 111529.44 cm-1 Coefficient Excitation 0.69232 8.1 -> 11.1 0.45086 8.1 -> 10.1 0.32602 9.1 -> 11.1 0.21232 9.1 -> 10.1 -0.18701 8.1 -> 18.1 0.11865 7.1 -> 10.1 5.1 -> 11.1 -0.11540 5.1 -> 12.1 Results for state 10.1: Excitation energy 0.50816554 au 13.828 eV 111529.44 cm-1 Coefficient Excitation 0.69232 9.1 -> 11.1 0.45086 9.1 -> 10.1 -0.32602 8.1 -> 11.1 -0.21232 8.1 -> 10.1 -0.18701 9.1 -> 18.1 0.11865 7.1 -> 10.1 6.1 -> 11.1 -0.11540 6.1 -> 12.1 Results for state 11.1: Excitation energy 0.52367904 au 14.250 eV 114934.26 cm-1 Coefficient Excitation -0.59404 9.1 -> 14.1 0.59404 8.1 -> 13.1 0.30106 8.1 -> 14.1 0.30106 9.1 -> 13.1 -0.11684 7.1 -> 10.1 6.1 -> 14.1 0.11684 7.1 -> 10.1 5.1 -> 13.1 Results for state 12.1: Excitation energy 0.52367906 au 14.250 eV 114934.27 cm-1 Coefficient Excitation -0.59404 8.1 -> 14.1 -0.59404 9.1 -> 13.1 0.30106 8.1 -> 13.1 -0.30106 9.1 -> 14.1 -0.11684 7.1 -> 10.1 5.1 -> 14.1 -0.11684 7.1 -> 10.1 6.1 -> 13.1 Results for state 13.1: Excitation energy 0.52450986 au 14.273 eV 115116.61 cm-1 Coefficient Excitation 0.59900 9.1 -> 10.1 8.1 -> 10.1 -0.51845 9.1 -> 10.1 8.1 -> 11.1 -0.51845 9.1 -> 11.1 8.1 -> 10.1 -0.33093 6.1 -> 10.1 5.1 -> 10.1 0.28056 6.1 -> 10.1 5.1 -> 11.1 0.28056 6.1 -> 11.1 5.1 -> 10.1 0.21047 9.1 -> 11.1 8.1 -> 11.1 -0.14006 9.1 -> 10.1 9.1 -> 10.1 0.14005 8.1 -> 10.1 8.1 -> 10.1 -0.12122 8.1 -> 11.1 8.1 -> 10.1 0.12122 9.1 -> 11.1 9.1 -> 10.1 -0.11085 6.1 -> 11.1 5.1 -> 11.1 Results for state 14.1: Excitation energy 0.52450986 au 14.273 eV 115116.61 cm-1 Coefficient Excitation 0.42356 9.1 -> 10.1 9.1 -> 10.1 -0.42355 8.1 -> 10.1 8.1 -> 10.1 0.36660 8.1 -> 11.1 8.1 -> 10.1 -0.36660 9.1 -> 11.1 9.1 -> 10.1 0.23400 5.1 -> 10.1 5.1 -> 10.1 -0.23400 6.1 -> 10.1 6.1 -> 10.1 -0.19839 5.1 -> 11.1 5.1 -> 10.1 0.19838 6.1 -> 11.1 6.1 -> 10.1 0.19807 9.1 -> 10.1 8.1 -> 10.1 -0.17143 9.1 -> 11.1 8.1 -> 10.1 -0.17143 9.1 -> 10.1 8.1 -> 11.1 -0.14883 8.1 -> 11.1 8.1 -> 11.1 0.14882 9.1 -> 11.1 9.1 -> 11.1 Results for state 15.1: Excitation energy 0.52538225 au 14.296 eV 115308.08 cm-1 Coefficient Excitation 0.52743 9.1 -> 13.1 -0.52743 8.1 -> 14.1 0.38971 9.1 -> 14.1 0.38971 8.1 -> 13.1 0.10678 7.1 -> 10.1 6.1 -> 13.1 -0.10678 7.1 -> 10.1 5.1 -> 14.1 ************************************************************************************************************* cząsteczka N2, metoda EOM-CCSD, baza aug-cc-pVTZ Nr stanu energia siła oscylatora wzbudzenia [eV] 2.1 9.539 0.00000000 3.1 9.539 0.00000000 4.1 10.183 0.00000000 5.1 10.625 0.00000000 6.1 10.625 0.00000000 7.1 13.176 0.00000000 8.1 13.284 0.25972468 9.1 13.449 0.20719703 10.1 13.449 0.20719733 11.1 13.727 0.04598835 12.1 13.727 0.04598894 Results for state 2.1: Excitation energy 0.35055143 au 9.539 eV 76937.14 cm-1 Coefficient Excitation -0.58851 5.1 -> 16.1 -0.56049 5.1 -> 11.1 -0.46895 5.1 -> 10.1 0.10957 5.1 -> 24.1 Results for state 3.1: Excitation energy 0.35055150 au 9.539 eV 76937.16 cm-1 Coefficient Excitation -0.58851 5.1 -> 15.1 0.56049 5.1 -> 10.1 -0.46895 5.1 -> 11.1 0.10957 5.1 -> 25.1 Results for state 4.1: Excitation energy 0.37422708 au 10.183 eV 82133.35 cm-1 Coefficient Excitation 0.49290 7.1 -> 11.1 0.49290 6.1 -> 10.1 0.38728 7.1 -> 16.1 -0.38728 6.1 -> 15.1 0.23118 7.1 -> 15.1 0.23117 6.1 -> 16.1 -0.15066 6.1 -> 11.1 0.15066 7.1 -> 10.1 -0.10013 7.1 -> 24.1 0.10013 6.1 -> 25.1 Results for state 5.1: Excitation energy 0.39046528 au 10.625 eV 85697.22 cm-1 Coefficient Excitation -0.45431 7.1 -> 10.1 -0.45431 6.1 -> 11.1 -0.41912 6.1 -> 16.1 0.41912 7.1 -> 15.1 0.26058 7.1 -> 11.1 -0.26058 6.1 -> 10.1 -0.13612 6.1 -> 15.1 -0.13612 7.1 -> 16.1 Results for state 6.1: Excitation energy 0.39046531 au 10.625 eV 85697.23 cm-1 Coefficient Excitation -0.45431 6.1 -> 10.1 0.45431 7.1 -> 11.1 0.41912 6.1 -> 15.1 0.41912 7.1 -> 16.1 0.26058 7.1 -> 10.1 0.26058 6.1 -> 11.1 0.13612 7.1 -> 15.1 -0.13612 6.1 -> 16.1 Results for state 7.1: Excitation energy 0.48419811 au 13.176 eV 106269.20 cm-1 Coefficient Excitation 0.85010 5.1 -> 9.1 0.39284 5.1 -> 14.1 -0.10172 6.1 -> 16.1 4.1 -> 9.1 -0.10172 7.1 -> 15.1 4.1 -> 9.1 cesults for state 8.1: Excitation energy 0.48818154 au 13.284 eV 107143.46 cm-1 Coefficient Excitation 0.88801 5.1 -> 8.1 -0.25632 5.1 -> 17.1 -0.15040 4.1 -> 9.1 -0.10390 6.1 -> 16.1 4.1 -> 8.1 -0.10390 7.1 -> 15.1 4.1 -> 8.1 -0.10078 6.1 -> 11.1 0.10078 7.1 -> 10.1 Results for state 9.1: Excitation energy 0.49424425 au 13.449 eV 108474.07 cm-1 Coefficient Excitation -0.83630 5.1 -> 12.1 -0.28818 4.1 -> 11.1 -0.17492 4.1 -> 15.1 0.13530 4.1 -> 10.1 0.10209 6.1 -> 16.1 4.1 -> 12.1 0.10128 7.1 -> 15.1 4.1 -> 12.1 Results for state 10.1: Excitation energy 0.49424541 au 13.449 eV 108474.33 cm-1 Coefficient Excitation 0.68751 5.1 -> 12.1 -0.48605 5.1 -> 13.1 -0.29308 4.1 -> 10.1 0.16594 4.1 -> 15.1 0.12409 4.1 -> 11.1 0.12148 7.1 -> 9.1 Results for state 11.1: Excitation energy 0.50445060 au 13.727 eV 110714.11 cm-1 Coefficient Excitation -0.59515 4.1 -> 10.1 0.44068 4.1 -> 15.1 -0.32119 5.1 -> 12.1 0.23998 5.1 -> 13.1 0.23372 4.1 -> 11.1 -0.21866 4.1 -> 16.1 0.15224 7.1 -> 15.1 5.1 -> 10.1 0.13431 7.1 -> 10.1 5.1 -> 15.1 -0.11915 7.1 -> 10.1 5.1 -> 10.1 0.10831 6.1 -> 16.1 5.1 -> 10.1 Results for state 12.1: Excitation energy 0.50483917 au 13.737 eV 110799.39 cm-1 Coefficient Excitation -0.59994 4.1 -> 11.1 -0.43511 4.1 -> 16.1 0.30905 5.1 -> 13.1 0.24206 5.1 -> 12.1 -0.22931 4.1 -> 15.1 -0.21866 4.1 -> 10.1 0.15829 6.1 -> 16.1 5.1 -> 11.1 0.14046 6.1 -> 11.1 5.1 -> 16.1 0.12447 6.1 -> 11.1 5.1 -> 11.1 0.11285 7.1 -> 15.1 5.1 -> 11.1 ************************************************************************************************************* cząsteczka P2, metoda EOM-CCSD, baza aug-cc-pVTZ Nr stanu energia siła oscylatora wzbudzenia [eV] 2.1 3.928 0.00000000 3.1 4.193 0.00000000 4.1 4.193 0.00000000 5.1 4.472 0.00000000 6.1 4.472 0.00000000 7.1 6.684 0.26472735 8.1 7.808 0.18317049 9.1 7.808 0.18317017 10.1 7.962 0.00000000 11.1 7.962 0.00000000 12.1 8.113 0.00000000 13.1 8.351 0.82981168 14.1 8.361 0.01452022 15.1 8.361 0.02083119 16.1 8.603 0.00000000 17.1 8.603 0.00000000 18.1 8.684 0.00000000 19.1 8.803 0.00000000 20.1 8.843 0.03929094 Results for state 2.1: Excitation energy 0.14433434 au 3.928 eV 31677.73 cm-1 Coefficient Excitation -0.65444 15.1 -> 16.1 0.65444 14.1 -> 17.1 0.17248 15.1 -> 24.1 0.17248 14.1 -> 23.1 Results for state 3.1: Excitation energy 0.15409245 au 4.193 eV 33819.38 cm-1 Coefficient Excitation 0.63734 15.1 -> 17.1 -0.63734 14.1 -> 16.1 0.15927 14.1 -> 24.1 0.15927 15.1 -> 23.1 0.15702 14.1 -> 17.1 0.15702 15.1 -> 16.1 Results for state 4.1: Excitation energy 0.15409245 au 4.193 eV 33819.38 cm-1 Coefficient Excitation 0.63734 14.1 -> 17.1 0.63734 15.1 -> 16.1 0.15927 14.1 -> 23.1 -0.15927 15.1 -> 24.1 0.15702 14.1 -> 16.1 -0.15702 15.1 -> 17.1 Results for state 5.1: Excitation energy 0.16433793 au 4.472 eV 36068.01 cm-1 Coefficient Excitation 0.83555 13.1 -> 17.1 0.36179 13.1 -> 16.1 0.21089 13.1 -> 23.1 -0.10768 14.1 -> 16.1 12.1 -> 17.1 -0.10657 15.1 -> 17.1 12.1 -> 17.1 Results for state 6.1: Excitation energy 0.16433793 au 4.472 eV 36068.01 cm-1 Coefficient Excitation 0.83555 13.1 -> 16.1 -0.36179 13.1 -> 17.1 -0.21089 13.1 -> 24.1 -0.10768 15.1 -> 17.1 12.1 -> 16.1 -0.10657 14.1 -> 16.1 12.1 -> 16.1 Results for state 7.1: Excitation energy 0.24563318 au 6.684 eV 53910.25 cm-1 Coefficient Excitation 0.59922 15.1 -> 17.1 0.59922 14.1 -> 16.1 0.25127 13.1 -> 25.1 -0.22210 13.1 -> 28.1 -0.17332 13.1 -> 36.1 -0.16543 13.1 -> 18.1 Results for state 8.1: Excitation energy 0.28693952 au 7.808 eV 62975.95 cm-1 Coefficient Excitation 0.55745 14.1 -> 22.1 0.49995 15.1 -> 22.1 0.42187 14.1 -> 19.1 0.37836 15.1 -> 19.1 Results for state 9.1: Excitation energy 0.28693953 au 7.808 eV 62975.95 cm-1 Coefficient Excitation -0.55745 15.1 -> 22.1 0.49995 14.1 -> 22.1 -0.42187 15.1 -> 19.1 0.37836 14.1 -> 19.1 Results for state 10.1: Excitation energy 0.29258527 au 7.962 eV 64215.04 cm-1 Coefficient Excitation 0.72416 14.1 -> 18.1 -0.44512 14.1 -> 25.1 -0.31808 15.1 -> 18.1 0.19551 15.1 -> 25.1 0.15343 14.1 -> 36.1 0.14308 14.1 -> 28.1 Results for state 11.1: Excitation energy 0.29423401 au 8.007 eV 64576.90 cm-1 Coefficient Excitation -0.75818 15.1 -> 18.1 0.41512 15.1 -> 25.1 -0.31648 14.1 -> 18.1 0.17571 14.1 -> 25.1 -0.13364 15.1 -> 36.1 -0.10753 15.1 -> 28.1 Results for state 12.1: Excitation energy 0.29814612 au 8.113 eV 65435.51 cm-1 Coefficient Excitation 0.73326 13.1 -> 22.1 0.57112 13.1 -> 19.1 -0.12256 13.1 -> 31.1 -0.10627 15.1 -> 17.1 12.1 -> 22.1 -0.10627 14.1 -> 16.1 12.1 -> 22.1 Results for state 13.1: Excitation energy 0.30691343 au 8.352 eV 67359.71 cm-1 Coefficient Excitation -0.84064 13.1 -> 18.1 0.30893 13.1 -> 25.1 -0.19459 14.1 -> 16.1 -0.19453 15.1 -> 17.1 0.10938 15.1 -> 17.1 12.1 -> 18.1 0.10933 14.1 -> 16.1 12.1 -> 18.1 Results for state 14.1: Excitation energy 0.30738117 au 8.364 eV 67462.37 cm-1 Coefficient Excitation 0.65020 12.1 -> 16.1 -0.38403 14.1 -> 16.1 13.1 -> 16.1 -0.28217 15.1 -> 16.1 13.1 -> 17.1 -0.26239 15.1 -> 17.1 13.1 -> 16.1 -0.22217 14.1 -> 27.1 -0.22002 15.1 -> 26.1 0.16970 14.1 -> 19.1 0.16096 14.1 -> 24.1 13.1 -> 16.1 0.15755 14.1 -> 16.1 13.1 -> 24.1 -0.15570 12.1 -> 24.1 -0.10786 15.1 -> 27.1 0.10553 14.1 -> 16.1 11.1 -> 16.1 0.10520 14.1 -> 26.1