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Daten von ch4_g3at.pas aus paramki 17.06.2012 *) Clear[z,sig1,sig2,sig4,k1,k2,k4,nc,R1,R2,R3,R4,w,p,vee,vne,vnn, pi,c,Ekin,wd,r,p2,r2]; z=6.0; k1=1.04605075; k2=1.20889711; (*sig1=0.25273353; sig2=0.32960771;*) sig1=0.2650207; sig2=0.30451569; sig4=sig2; nc=5; pi=0.0; k4=k2; bohr=0.529177; rad=57.29578; c=Sqrt[2/3]; wd=Sqrt[3.0]; (* R1=0.2667627; R2=1.2425627; p=1.3558496; *) (* C He shell, i=j each *) Ekin=2.25*k1/R1^2+9.0*k2/R2^2; vne=-3*z/R1; vee=3*sig1/R1; p2=p*p; r=R1+R2; r2=r*r; vne=vne-4*(3-((p-1)*(1+R1/R2))^2)/R2; vee=vee+4*3*sig2/R2; vee=vee+8*2/r; vne=vne-8*z/r; vne=vne-8/(r*p); vnn=4*z/(r*p); vee=vee+12/(c*r); vne=vne-24*wd/Sqrt[2*r2*p + 3*r2*p2 + 3*r2]; vnn=vnn+3/(c*r*p); Epot=vne+vee+vnn; func=Ekin+Epot; t = FindMinimum[func,{R1,0.267},{R2,1.244},{p,1.356},{Method -> Automatic}, \ {MaxIterations -> 500}] (* func *) vne /. t[[2]] vee /. t[[2]] vnn /. t[[2]] -Epot/Ekin /. t[[2]] (R1+R2)*p*bohr /. t[[2]]\ \>", "Input", PageWidth->WindowWidth, CellChangeTimes->{ 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