(* Si atom nach Kimball, Aussen-sp-Kugeln 10.12.2011 *)
Clear[k1,k2,k3,sig1,sig2,sig3,c,z,R1,R2,R3,a];
c = {k1 -> 1.0, k2 -> 1.0, k3->1.0, sig1 -> 0.26, sig2 -> 0.3, sig3 -> 0.3}; (*<<<<<<<<<<<<<<<<<<*)
T = 2.25*k1/R1^2+9.0*k2/R2^2+4.5*k3/R3^2 /. c;
a = (R1+R2)/3+Sqrt[(R2+R3)^2-8*(R1+R2)^2/9];
Vee = 3.0*sig1/R1+4.0*3.0*sig2/R2+16/(R1+R2)+24/((R1+R2)*Sqrt[8/3])+8/a+24/(R2+R3)+8/(R1+R2+a)+6*Sqrt[3/8]/a /. c;
Vne=-3.0*z/R1-8*z/(R1+R2)-4*z/a;
func = T + Vee + Vne;
t = Table[FindMinimum[func, {R1,0.07}, {R2,0.2}, {R3,0.5}, {MaxIterations -> 500}], {z,14,26}]
Table[N[Vne /. c /. t[[{z-13},2]],10], {z,14,26}]
Table[N[Vee /. c /. t[[{z-13},2]],10], {z,14,26}]
Table[N[-(Vee+Vne)/T /. c /. t[[{z-13},2]],10], {z,14,26}]
Table[N[a /. c /. t[[{z-13},2]],10], {z,14,26}]
![[Graphics:Images/Si_gr_1.gif]](Images/Si_gr_1.gif)
![[Graphics:Images/Si_gr_2.gif]](Images/Si_gr_2.gif)
![[Graphics:Images/Si_gr_3.gif]](Images/Si_gr_3.gif)
![[Graphics:Images/Si_gr_4.gif]](Images/Si_gr_4.gif)
![[Graphics:Images/Si_gr_5.gif]](Images/Si_gr_5.gif)
Converted by Mathematica
September 11, 2012