(* Content-type: application/vnd.wolfram.mathematica *) (*** Wolfram Notebook File ***) (* http://www.wolfram.com/nb *) (* CreatedBy='Mathematica 9.0' *) (*CacheID: 234*) (* Internal cache information: NotebookFileLineBreakTest NotebookFileLineBreakTest NotebookDataPosition[ 157, 7] NotebookDataLength[ 7305, 197] NotebookOptionsPosition[ 5964, 150] NotebookOutlinePosition[ 6955, 186] CellTagsIndexPosition[ 6912, 183] WindowFrame->Normal*) (* Beginning of Notebook Content *) Notebook[{ Cell[CellGroupData[{ Cell[TextData[{ StyleBox["(* SeF6 als Se+6 + 6 F- in Oh 14.02.12 *)\n\ Clear[k1,k2,k3,k4,k5,k6,sig1,sig2,sig3,sig4,sig5,c,z,R1,R2,R3,R4,R5,S2,S3,S4];\ \nc = {k1 -> 0.88, k2 -> 1.15, k3 -> 3.35, k5 -> 0.88, k6 -> 2.73,sig1 -> \ 0.3, \nsig2 -> 0.30, sig3 -> 0.30, sig4 -> 0.30, sig5 -> 0.302}; z=34.0; \ z1=9.0;\nad = Sqrt[3./8.]; sq2=Sqrt[2];\n\n(* Se+6 He+Ne shell *)\nT = \ 2.25*k1/R1^2+9.*k2/R2^2 /. c;\n\ Vee=3.0*sig1/R1+12.*sig2/R2+16/(R1+R2)+24*ad/(R1+R2) /. c;\n\ Vne=-3.0*z/R1-8.65*z/(R1+R2);\nS2 = R2*4^(1/3);\n\n", FontSize->16], "(* Ar shell *)\nT = T + 9.*k3/R3^2 /. c;\nVee = \ Vee+12.*sig3/R3+80./(S2+R3)+24.*ad/(S2+R3) /. c;\nVne = Vne-8.45*z/(S2+R3);\n\ S3 = R3*4^(1/3);\n", StyleBox["\n(* F- He+Ne shell *)\nTf = 2.25*k5/R5^2+9.*k6/R6^2 /. c;\n\ Veef=3.0*sig1/R5+12*sig2/R6+16/(R5+R6)+24*ad/(R5+R6) /. c;\n\ Vnef=-3.0*z1/R5-8.32*z1/(R5+R6) /. c;\nS5 = R6*4^(1/3);\n\nT=T+6*Tf;\n\ Vee=Vee+6*Veef;\nVne=Vne+6*Vnef;\n\n(* Se+6/6 F- *)\nVnn = (6*z*z1 + \ 12*z1^2/sq2+1.5*z1^2)/(S3+S5);\nVee = Vee+(6*18*10 + 12*10*10/sq2 + \ 1.5*10*10)/(S3+S5);\nVne = Vne \ -(6*z*10+6*z1*18+24*z1*10/sq2+3*z1*10)/(S3+S5);\n\nfunc = T + Vnn + Vne + \ Vee;\n\nt = FindMinimum[func, {R1,0.0349}, {R2,0.126226},{R3,0.5635},\n \ {R5,0.14932},{R6,1.4258},{Method -> Automatic}, {MaxIterations -> 500}]\n \ \nN[Vne /. c /. t[[2]],10]\nN[Vnn /. c /. t[[2]],10]\nN[Vee /. c /. \ t[[2]],10]\nN[-(Vee+Vne+Vnn)/T /. c /. t[[2]],10]\nN[0.529177*(S3+S5) /. c /. \ t[[2]],10]\n", 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