Dr. O. Hoffmann
* Ry = Rydbergkonstante = 1.0973731568505(65)e5/cm; Hartree-Energie = 2 Ry * SO: Spin-Orbit-Funktion (Wechselwirkung, Aufspaltung) * relativ zur Feinstrukturaufspaltung, nach: * R. Brühl, J. Kapetanakis, D. Zimmermann, J. Chem. Phys. 94, 5865 (1991) * r/au X / (2 Ry) B / (2 Ry) A / (2 Ry) SO 2.00 0.4901880E+00 0.1270289E+02 0.3133463E+02 203.04849 2.10 0.4314100E+00 0.9458226E+01 0.2314573E+02 185.02530 2.20 0.3796800E+00 0.7386436E+01 0.1710863E+02 168.16318 2.30 0.3341530E+00 0.5817206E+01 0.1265533E+02 152.42283 2.40 0.2940850E+00 0.4399426E+01 0.9368376E+01 137.76497 2.50 0.2588210E+00 0.3582436E+01 0.6940666E+01 124.15031 2.60 0.2277860E+00 0.2768106E+01 0.5146286E+01 111.53955 2.70 0.2004720E+00 0.2211876E+01 0.3819006E+01 99.89341 2.80 0.1764340E+00 0.1769036E+01 0.2836406E+01 89.17260 2.90 0.1552780E+00 0.1365146E+01 0.2108346E+01 79.33783 3.00 0.1366580E+00 0.1119486E+01 0.1568366E+01 70.34981 3.10 0.1202720E+00 0.8741161E+00 0.1167496E+01 62.16925 3.20 0.1058500E+00 0.7049961E+00 0.8695871E+00 54.75686 3.30 0.9315770E-01 0.5687781E+00 0.6479581E+00 48.07335 3.40 0.8198720E-01 0.4447541E+00 0.4828961E+00 42.07943 3.50 0.7215620E-01 0.3693961E+00 0.3598271E+00 36.73582 3.60 0.6350400E-01 0.2941041E+00 0.2679661E+00 32.00322 3.70 0.5588930E-01 0.2428411E+00 0.1993261E+00 27.84234 3.80 0.4918760E-01 0.2013191E+00 0.1479851E+00 24.21390 3.90 0.4328960E-01 0.1652691E+00 0.1095481E+00 21.07861 4.00 0.3809870E-01 0.1415062E+00 0.8074832E-01 18.39717 4.10 0.3353030E-01 0.1196129E+00 0.5915742E-01 16.13030 4.20 0.2950970E-01 0.1007069E+00 0.4296572E-01 14.23871 4.30 0.2597120E-01 0.8286150E-01 0.3082332E-01 12.68311 4.40 0.2285710E-01 0.6605232E-01 0.2172222E-01 11.42421 4.50 0.2011630E-01 0.5134869E-01 0.1490832E-01 10.42271 4.60 0.1770410E-01 0.3848108E-01 0.9816557E-02 9.63934 4.70 0.1558120E-01 0.2754042E-01 0.6022927E-02 9.03480 4.80 0.1371290E-01 0.1890987E-01 0.3208767E-02 8.56980 4.90 0.1206860E-01 0.1299583E-01 0.1134127E-02 8.20506 5.00 0.1062150E-01 0.1041364E-01 -0.4770484E-03 7.90128 5.10 0.9347850E-02 0.9684569E-02 -0.1633675E-02 7.61917 5.20 0.8226960E-02 0.9158621E-02 -0.2432482E-02 7.31945 5.30 0.7240470E-02 0.8771229E-02 -0.2968703E-02 6.96282 5.40 0.6372260E-02 0.8461045E-02 -0.3312517E-02 6.51000 5.50 0.5608140E-02 0.8200733E-02 -0.3515656E-02 5.94789 5.60 0.4935600E-02 0.7965445E-02 -0.3616322E-02 5.29988 5.70 0.4343600E-02 0.7733458E-02 -0.3642780E-02 4.68912 5.80 0.3822380E-02 0.7504858E-02 -0.3615922E-02 4.15469 5.90 0.3363270E-02 0.7286134E-02 -0.3551238E-02 3.70998 6.00 0.2958550E-02 0.7073881E-02 -0.3460200E-02 3.35361 6.10 0.2601350E-02 0.6863559E-02 -0.3351322E-02 3.07647 6.20 0.2285510E-02 0.6651183E-02 -0.3230908E-02 2.86612 6.30 0.2005540E-02 0.6436823E-02 -0.3103615E-02 2.70939 6.40 0.1756600E-02 0.6217301E-02 -0.2972908E-02 2.59389 6.50 0.1534420E-02 0.5993069E-02 -0.2841295E-02 2.50876 6.60 0.1335330E-02 0.5763943E-02 -0.2710638E-02 2.44493 6.70 0.1156180E-02 0.5529659E-02 -0.2582267E-02 2.39513 6.80 0.9943810E-03 0.5291507E-02 -0.2457127E-02 2.35377 6.90 0.8477580E-03 0.5051000E-02 -0.2335889E-02 2.31670 7.00 0.7145730E-03 0.4809538E-02 -0.2218966E-02 2.28100 7.10 0.5934230E-03 0.4568153E-02 -0.2106659E-02 2.24474 7.20 0.4831890E-03 0.4327668E-02 -0.1999107E-02 2.20674 7.30 0.3829660E-03 0.4088654E-02 -0.1896364E-02 2.16643 7.40 0.2920120E-03 0.3851672E-02 -0.1798417E-02 2.12365 7.50 0.2096990E-03 0.3617295E-02 -0.1705199E-02 2.07854 7.60 0.1354750E-03 0.3387193E-02 -0.1616609E-02 2.03146 7.70 0.6883990E-04 0.3163192E-02 -0.1532510E-02 1.98287 7.80 0.9320470E-05 0.2946164E-02 -0.1452755E-02 1.93329 7.90 -0.4353750E-04 0.2736983E-02 -0.1377188E-02 1.88326 8.00 -0.9017790E-04 0.2536485E-02 -0.1305634E-02 1.83330 8.10 -0.1310360E-03 0.2345295E-02 -0.1237913E-02 1.78390 8.20 -0.1665400E-03 0.2163788E-02 -0.1173860E-02 1.73551 8.30 -0.1971080E-03 0.1992074E-02 -0.1113291E-02 1.68848 8.40 -0.2231450E-03 0.1830132E-02 -0.1056037E-02 1.64315 8.50 -0.2450440E-03 0.1677866E-02 -0.1001937E-02 1.59977 8.60 -0.2631800E-03 0.1534897E-02 -0.9508169E-03 1.55855 8.70 -0.2779100E-03 0.1400642E-02 -0.9024408E-03 1.51647 8.80 -0.2895700E-03 0.1274946E-02 -0.8567761E-03 1.47823 8.90 -0.2984780E-03 0.1157238E-02 -0.8136506E-03 1.44283 9.00 -0.3049270E-03 0.1047031E-02 -0.7729182E-03 1.41004 9.10 -0.3091940E-03 0.9421861E-03 -0.7344412E-03 1.37968 9.20 -0.3115300E-03 0.8408653E-03 -0.6980901E-03 1.35157 9.30 -0.3121680E-03 0.7425583E-03 -0.6637402E-03 1.32554 9.40 -0.3113230E-03 0.6473846E-03 -0.6312758E-03 1.30144 9.50 -0.3091880E-03 0.5554653E-03 -0.6005889E-03 1.27912 9.60 -0.3059420E-03 0.4669140E-03 -0.5715750E-03 1.25845 9.70 -0.3017440E-03 0.3819002E-03 -0.5441374E-03 1.23932 9.80 -0.2967400E-03 0.3006092E-03 -0.5181846E-03 1.22160 9.90 -0.2910610E-03 0.2232285E-03 -0.4936310E-03 1.20519 10.00 -0.2848240E-03 0.1499439E-03 -0.4703943E-03 1.19000 10.10 -0.2781340E-03 0.8094827E-04 -0.4483998E-03 1.17593 10.20 -0.2710840E-03 0.1642530E-04 -0.4275768E-03 1.16291 10.30 -0.2637570E-03 -0.4270985E-04 -0.4078558E-03 1.15085 10.40 -0.2562270E-03 -0.9660857E-04 -0.3891751E-03 1.13968 10.50 -0.2485590E-03 -0.1454222E-03 -0.3714760E-03 1.12934 10.60 -0.2408080E-03 -0.1892813E-03 -0.3547008E-03 1.11976 10.70 -0.2330250E-03 -0.2283130E-03 -0.3387982E-03 1.11089 10.80 -0.2252510E-03 -0.2626636E-03 -0.3237177E-03 1.10268 10.90 -0.2175250E-03 -0.2924800E-03 -0.3094152E-03 1.09508 11.00 -0.2098780E-03 -0.3179080E-03 -0.2958454E-03 1.08804 11.10 -0.2023240E-03 -0.3393534E-03 -0.2829681E-03 1.08152 11.20 -0.1948780E-03 -0.3572667E-03 -0.2707406E-03 1.07549 11.30 -0.1875520E-03 -0.3718640E-03 -0.2591216E-03 1.06990 11.40 -0.1803590E-03 -0.3833608E-03 -0.2480753E-03 1.06472 11.50 -0.1733090E-03 -0.3919733E-03 -0.2375652E-03 1.05993 11.60 -0.1664100E-03 -0.3979167E-03 -0.2275573E-03 1.05549 11.70 -0.1596710E-03 -0.4014077E-03 -0.2180209E-03 1.05138 11.80 -0.1531000E-03 -0.4026616E-03 -0.2089267E-03 1.04758 11.90 -0.1467030E-03 -0.4018945E-03 -0.2002467E-03 1.04406 12.00 -0.1404840E-03 -0.3994849E-03 -0.1919536E-03 1.04080 12.10 -0.1344490E-03 -0.3955851E-03 -0.1840265E-03 1.03777 12.20 -0.1286010E-03 -0.3903476E-03 -0.1764406E-03 1.03498 12.30 -0.1229420E-03 -0.3839167E-03 -0.1691759E-03 1.03239 12.40 -0.1174740E-03 -0.3764365E-03 -0.1622133E-03 1.02999 12.50 -0.1121990E-03 -0.3680509E-03 -0.1555353E-03 1.02777 12.60 -0.1071160E-03 -0.3589040E-03 -0.1491255E-03 1.02571 12.70 -0.1022260E-03 -0.3491401E-03 -0.1429689E-03 1.02381 12.80 -0.9752710E-04 -0.3389034E-03 -0.1370529E-03 1.02205 12.90 -0.9301810E-04 -0.3283379E-03 -0.1313631E-03 1.02041 13.00 -0.8869680E-04 -0.3172376E-03 -0.1258906E-03 1.01890 13.10 -0.8456050E-04 -0.3057557E-03 -0.1206241E-03 1.01750 13.20 -0.8060600E-04 -0.2940527E-03 -0.1155534E-03 1.01621 13.30 -0.7682960E-04 -0.2826974E-03 -0.1106720E-03 1.01501 13.40 -0.7322740E-04 -0.2716887E-03 -0.1059710E-03 1.01390 13.50 -0.6979490E-04 -0.2610265E-03 -0.1014451E-03 1.01287 13.60 -0.6652720E-04 -0.2507102E-03 -0.9708796E-04 1.01191 13.70 -0.6341940E-04 -0.2407400E-03 -0.9289417E-04 1.01103 13.80 -0.6046590E-04 -0.2311150E-03 -0.8885932E-04 1.01022 13.90 -0.5766140E-04 -0.2218350E-03 -0.8497917E-04 1.00946 14.00 -0.5499990E-04 -0.2128993E-03 -0.8125019E-04 1.00876 14.10 -0.5247560E-04 -0.2043100E-03 -0.7766901E-04 1.00811 14.20 -0.5008250E-04 -0.1960697E-03 -0.7423304E-04 1.00751 14.30 -0.4781430E-04 -0.1881782E-03 -0.7093932E-04 1.00695 14.40 -0.4566510E-04 -0.1806351E-03 -0.6778570E-04 1.00644 14.50 -0.4362860E-04 -0.1734402E-03 -0.6476946E-04 1.00596 14.60 -0.4169860E-04 -0.1665934E-03 -0.6188867E-04 1.00552 14.70 -0.3986930E-04 -0.1600943E-03 -0.5914066E-04 1.00511 14.80 -0.3813470E-04 -0.1539427E-03 -0.5652324E-04 1.00473 14.90 -0.3648900E-04 -0.1481383E-03 -0.5403379E-04 1.00438 15.00 -0.3492670E-04 -0.1426810E-03 -0.5166974E-04 1.00406 15.10 -0.3344240E-04 -0.1375030E-03 -0.4942780E-04 1.00376 15.20 -0.3203110E-04 -0.1325319E-03 -0.4730459E-04 1.00348 15.30 -0.3068800E-04 -0.1277609E-03 -0.4529620E-04 1.00322 15.40 -0.2940860E-04 -0.1231833E-03 -0.4339853E-04 1.00298 15.50 -0.2818910E-04 -0.1187919E-03 -0.4160668E-04 1.00276 15.60 -0.2702570E-04 -0.1145801E-03 -0.3991516E-04 1.00256 15.70 -0.2591530E-04 -0.1105408E-03 -0.3831760E-04 1.00237 15.80 -0.2485530E-04 -0.1066672E-03 -0.3680710E-04 1.00219 15.90 -0.2384350E-04 -0.1029524E-03 -0.3537612E-04 1.00203 16.00 -0.2287840E-04 -0.9938955E-04 -0.3401580E-04 1.00188 16.10 -0.2195920E-04 -0.9597172E-04 -0.3271654E-04 1.00174 16.20 -0.2108320E-04 -0.9269205E-04 -0.3147525E-04 1.00161 16.30 -0.2024820E-04 -0.8954363E-04 -0.3028901E-04 1.00149 16.40 -0.1945200E-04 -0.8651958E-04 -0.2915494E-04 1.00138 16.50 -0.1869250E-04 -0.8361302E-04 -0.2807053E-04 1.00128 16.60 -0.1796780E-04 -0.8081705E-04 -0.2703328E-04 1.00119 16.70 -0.1727590E-04 -0.7812480E-04 -0.2604063E-04 1.00110 16.80 -0.1661540E-04 -0.7552936E-04 -0.2509054E-04 1.00102 16.90 -0.1598440E-04 -0.7302387E-04 -0.2418085E-04 1.00094 17.00 -0.1538150E-04 -0.7060142E-04 -0.2330972E-04 1.00087 17.10 -0.1480530E-04 -0.6825514E-04 -0.2247536E-04 1.00081 17.20 -0.1425430E-04 -0.6597813E-04 -0.2167579E-04 1.00075 17.30 -0.1372740E-04 -0.6376351E-04 -0.2090932E-04 1.00069 17.40 -0.1322330E-04 -0.6160438E-04 -0.2017462E-04 1.00064 17.50 -0.1274090E-04 -0.5949387E-04 -0.1946991E-04 1.00059 17.60 -0.1227920E-04 -0.5742509E-04 -0.1879406E-04 1.00055 17.70 -0.1183700E-04 -0.5539114E-04 -0.1814562E-04 1.00051 17.80 -0.1141350E-04 -0.5338515E-04 -0.1752318E-04 1.00047 17.90 -0.1100770E-04 -0.5140022E-04 -0.1692579E-04 1.00044 18.00 -0.1061890E-04 -0.4948031E-04 -0.1635185E-04 1.00040 18.10 -0.1024610E-04 -0.4762947E-04 -0.1580086E-04 1.00037 18.20 -0.9888670E-05 -0.4584922E-04 -0.1527174E-04 1.00035 18.30 -0.9545840E-05 -0.4414158E-04 -0.1476296E-04 1.00032 18.40 -0.9216930E-05 -0.4250573E-04 -0.1427414E-04 1.00030 18.50 -0.8901300E-05 -0.4094240E-04 -0.1380395E-04 1.00027 18.60 -0.8598320E-05 -0.3944924E-04 -0.1335193E-04 1.00025 18.70 -0.8307420E-05 -0.3802506E-04 -0.1291747E-04 1.00024 18.80 -0.8028040E-05 -0.3666871E-04 -0.1249925E-04 1.00022 18.90 -0.7759670E-05 -0.3537735E-04 -0.1209672E-04 1.00020 19.00 -0.7501800E-05 -0.3414788E-04 -0.1170956E-04 1.00019 19.10 -0.7253960E-05 -0.3297802E-04 -0.1133664E-04 1.00017 19.20 -0.7015720E-05 -0.3186374E-04 -0.1097778E-04 1.00016 19.30 -0.6786630E-05 -0.3080196E-04 -0.1063202E-04 1.00015 19.40 -0.6566300E-05 -0.2978909E-04 -0.1029906E-04 1.00014 19.50 -0.6354340E-05 -0.2882161E-04 -0.9978225E-05 1.00013 19.60 -0.6150400E-05 -0.2789573E-04 -0.9669014E-05 1.00012 19.70 -0.5954110E-05 -0.2700785E-04 -0.9370953E-05 1.00011 19.80 -0.5765160E-05 -0.2615458E-04 -0.9083592E-05 1.00010 19.90 -0.5583220E-05 -0.2533240E-04 -0.8806491E-05 1.00009 20.00 -0.5408010E-05 -0.2453780E-04 -0.8539481E-05 1.00009 20.10 -0.5239230E-05 -0.2376882E-04 -0.8281649E-05 1.00008 20.20 -0.5076610E-05 -0.2302234E-04 -0.8032878E-05 1.00007 20.30 -0.4919900E-05 -0.2229564E-04 -0.7793058E-05 1.00007 20.40 -0.4768850E-05 -0.2158817E-04 -0.7561327E-05 1.00006 20.50 -0.4623230E-05 -0.2089757E-04 -0.7337867E-05 1.00006 20.60 -0.4482810E-05 -0.2022399E-04 -0.7121846E-05 1.00005 20.70 -0.4347380E-05 -0.1956649E-04 -0.6913486E-05 1.00005 20.80 -0.4216740E-05 -0.1892609E-04 -0.6712226E-05 1.00005 20.90 -0.4090690E-05 -0.1830441E-04 -0.6517535E-05 1.00004 21.00 -0.3969050E-05 -0.1770261E-04 -0.6329675E-05 1.00004 21.10 -0.3851640E-05 -0.1712401E-04 -0.6148115E-05 1.00004 21.20 -0.3738290E-05 -0.1656813E-04 -0.5972374E-05 1.00003 21.30 -0.3628840E-05 -0.1603293E-04 -0.5802724E-05 1.00003 21.40 -0.3523150E-05 -0.1551803E-04 -0.5638694E-05 1.00003 21.50 -0.3421050E-05 -0.1502253E-04 -0.5480074E-05 1.00003 21.60 -0.3322410E-05 -0.1454563E-04 -0.5326644E-05 1.00003 21.70 -0.3227100E-05 -0.1408696E-04 -0.5177962E-05 1.00002 21.80 -0.3134990E-05 -0.1364486E-04 -0.5034362E-05 1.00002 21.90 -0.3045950E-05 -0.1321896E-04 -0.4895402E-05 1.00002 22.00 -0.2959870E-05 -0.1280866E-04 -0.4760912E-05 1.00002 22.10 -0.2876630E-05 -0.1241336E-04 -0.4630722E-05 1.00002 22.20 -0.2796130E-05 -0.1203236E-04 -0.4504692E-05 1.00002 22.30 -0.2718260E-05 -0.1166568E-04 -0.4382381E-05 1.00001 22.40 -0.2642930E-05 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