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Cell["\<\
(* H2C=CH2 with spherical bananas  12.06.2012 *)
Clear[z,sig1,sig2,sig4,k1,k2,k4,nc,R1,R2,R3,R4,w,p,vee,vne,vnn,
a1,a2,a3,b1,b2,b3,c1,c2,c3,cs,ss,d1,d2,d3,d4,d5,pi,i,j,d,t];
z=6.0; sig1=0.3; sig2=0.3; sig4=0.3; nc=8; pi=0.2;
k1=1.0; k2=1.31; k4=1.66; bohr=0.529177;

(* C He shell, i=j each *)
Ekin = 2*(2.25*k1/R1^2);
vee=2*(3.0*sig1/R1);
vne=-2*(3.0*z/R1);

(* bonding pairs *)
Ekin = Ekin + 2.25*(4*k2/R2^2+2*k4/R4^2);
vee=vee+3.0*(4*sig2/R2+2*sig4/R4);
c1={-2,-2,-2,-2,-2,-2,-2,-2};
c2={6,6,1,1,1,1,0,0};
c3={R1,R1,R2,R2,R2,R2,R4,R4};
cs=Cos[w];  ss=Sin[w];
d1=R1+R3;
d2=d1+(R1+R2+p)*cs; d3=(R1+R2+p)*ss; d4=d1+(R1+R2)*cs;  d5=(R1+R2)*ss;
b1={-d1,d1,-d2,-d2,d2,d2,0,0};
b2={0,0,d3,-d3,-d3,d3,0,0};
b3={0,0,0,0,0,0,0,0};        
a1={-d1,d1,-d4,-d4,d4,d4,0,0};
a2={0,0,d5,-d5,-d5,d5,0,0};
a3={0,0,0,0,0,0,pi+R4,-pi-R4};
vne=vne-4*(3-(p/R2)^2)/R2;
vnn = 0.0;

(*ww*)
For[i = 1, i < nc, i++,
  For[j = i+1, j < nc+1, j++,
    vee = vee + \
c1[[i]]*c1[[j]]/Sqrt[(a1[[i]]-a1[[j]])^2+(a2[[i]]-a2[[j]])^2+(a3[[i]]-a3[[j]])\
^2]]]

(*nn*)
For[i = 1, i < nc-2, i++,
  For[j = i+1, j < nc-1, j++,
    vnn = vnn + c2[[i]]*c2[[j]]/Sqrt[(b1[[i]]-b1[[j]])^2+(b2[[i]]-b2[[j]])^2]]]

(*nw*)
For[i = 1, i < nc+1, i++,
  For[j = 1, j < nc+1, j++,
    If[i != j,
      vne = vne + \
c1[[i]]*c2[[j]]/Sqrt[(a1[[i]]-b1[[j]])^2+(a2[[i]]-b2[[j]])^2+(a3[[i]]-b3[[j]])\
^2]]]]

Epot=vne+vee+vnn;
func=Ekin+Epot;
t = FindMinimum[func,{R1,0.26},{R2,1.213},{R3,1.0},{R4,1.79},{p,0.6},{w,1.23},\
{Method -> Automatic}, {MaxIterations -> 500}]

vne /. t[[2]]
vee /. t[[2]]
vnn /. t[[2]]
-Epot/Ekin /. t[[2]]
2*d1*bohr /. t[[2]]
(R1+R2+p)*bohr /. t[[2]]
2*w*57.29578 /. t[[2]]\
\>", "Input"],

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plot1=Graphics[{Circle[{a1[[1]],a2[[1]]},R1],      \
Circle[{a1[[2]],a2[[2]]},R1],Circle[{a1[[3]],a2[[3]]},R2],Circle[{a1[[4]],a2[[\
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Show[plot1,{AspectRatio \[Rule] Automatic,Axes -> True,GridLines -> \
Automatic, PlotRange \[Rule] {{-4,4},{-3,3}}, Frame -> True}]

plot2=Graphics[{Circle[{a1[[1]],a2[[1]]},R1],      \
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Show[plot2,{AspectRatio \[Rule] Automatic,Axes -> True,GridLines -> \
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\
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