* H2 molecule stable equilibrium: 15.10.

2012 ES
t=FindMinimum[func, {R, 1.1.36363}, {r,0.681799}]

If[d > R, Vee=1/(2*d)];

* H2 molecule unstable equilibrium: 15.10.2012 func = T + Vne + Vnn + Vee;
ESsig=0.4165; t=FindMinimum[func, {R, 1.1.44289}, {r,0.721443}]
d = R/2; (* H2 in unstable equilibrium *) u=t[[2]];
T = (9/4)/R^2; Vir=-(Vne+Vnn+Vee)/T /. u
Vne = 2*(-(1.5-0.5*((r-d)/R)^2)/R-(1.5-0.5*((d+r)/R)^2)/R); Force = -1/(2*r)^2+1/(2*d)^2;
If[d+r > R, Vne=2*(-(1.5-0.5*((r-d)/R)^2)/R-1/(r+d))]; d-r /. u
Vnn=1/(2*r); Force /. u
Vee=(1.2-0.5*(2*d/R)^2+(3/16)*(2*d/R)^3-(1/160)*(2*d/R)^5)/R;
parametrized with 6-31G(d,p): E = -1.6018, d = 0.932 *)
c = {kinf -> 1.255, eefact -> 0.7686};
T = kinf*1.125/P^2+kinf*2.25/Q^2
Vne = -3/(2*P)-(3-(R+Q)^2/P^2)/P-2/(R+2*Q)-(3-R^2/Q^2)/Q-2/Q
Vnn = 2/(R+Q)+1/(2*(R+Q))
Vee = eefact*2*(1-(3/20)*(P/Q)^2+(1/32)*(P/Q)^3)/Q+1/(2*Q)
func = T+Vne+Vnn+Vee /. c;
(* Li2 with external clouds, Kimball_Loebl orig, 13.0.2012 *)
Clear[u1,u2,u3,u4, c0, c1,c2,c3,T,Vnn,Vne,Vee]; Z = 3.0;
(* Kimball's parameters *)
c0={k1 1.0, k2 1.0,s1 0.4,s2 0.4};

Vne=-2*3*Z/Q-4*Z/(P+Q)-2*Z/(P+Q);
Vee=2*4/(P+Q)+2/(P+Q)+3*s2/P+2*3*s1/Q;
Vnn=Z*Z/(P+Q)/2;
T=2.25*k2/P^2+2*2.25*k1/Q^2;
func=T+Vne+Vee+Vnn /. c0
N[t=FindMinimum[func, {P,2.0},{Q,0.6}],10]
2.25 1.2 4.5 15.6 3.5
   
P2 P Q2 Q PQ
 13.8529, P  3.33808, Q  0.574149

u1=t[[2]];
N[-(Vne+Vee+Vnn)/T /.u1 /.c0,10]
N[2*(P+Q)*0.529177 /.u1 /.c0,10]
Vne /.u1 /.c0
Vee /.u1 /.c0
Vnn /.u1 /.c0
2.

4.14052

 35.9517

7.09568

1.15024

plot0=Graphics[{Circle[{-(P+Q),0},Q],Circle[{P+Q,0},Q],Circle[{0,0},P],Disk[{-(P+Q),0},0.08],
Show[plot0,{AspectRatioAutomatic,AxesTrue,GridLinesAutomatic,PlotRange{{-5,5},{-4,4}},Fr
 Graphics 
4

-1

-2

-3

-4 -2 0 2 4

 Graphics 
(* Li2 with external clouds, Kimball-Loebl, with polarization 13.08.2012 *)
Clear[u1,u2,u3,u4, c0, c1,c2,c3,T,Vnn,Vne,Vee]; Z = 3.0;
(* Kimball's parameters *)
c0={k1 1.0, k2 1.0,s1 0.4,s2 0.4};

Vne=-2*Z(3-(R/Q)^2)/Q-4*Z/(P+Q+R)-4*Z/(2*P+2*Q+R);
Vee=2*4/(P+Q)+2/(P+Q)+3*s2/P+2*3*s1/Q;
Vnn=Z*Z/(P+Q+R)/2;
T=2.25*k2/P^2+2*2.25*k1/Q^2;
func=T+Vne+Vee+Vnn /. c0
N[t=FindMinimum[func, {P,3.26836},{Q,0.574252},{R,-0.0112783}],10]

6. 3  
R2
2.25 1.2 4.5 2.4 10 7.5 12. Q2
      
P2 P Q2 Q PQ PQR 2P2QR Q
 13.8568, P  3.26838, Q  0.57425, R   0.0112783

u1=t[[2]];
N[-(Vne+Vee+Vnn)/T /.u1 /.c0,10]
N[2*(P+Q)*0.529177 /.u1 /.c0,10]
Vne /.u1 /.c0
Vee /.u1 /.c0
Vnn /.u1 /.c0
force=2*R*Z/Q^3+2*Z/(P+Q+R)^2+2*Z/(2*P+2*Q+R)^2-Z^2/(2*(P+Q+R))^2/.u1/.c0
force1=2*R*Z/Q^3/.u1/.c0
force2=2*Z/(P+Q+R)^2/.u1/.c0
force3 =2*Z/(2*P+2*Q+R)^2 /.u1/.c0
force4 =-Z^2/(2*(P+Q+R))^2 /.u1/.c0

2.

4.06686

 36.037

7.1489

1.17452

3.29683  109

 0.357348

0.40874

0.101885

 0.153278
(* Li2 with external clouds, Kimball_Loebl ekin, 13.08.2012 *)
Clear[u1,u2,u3,u4, c0, c1,c2,c3,T,Vnn,Vne,Vee]; Z = 3.0;
(* Kimball's parameter, k2 lowered *)
c1={k11.0, k2 0.8, s10.4, s20.4};

Vne=-2*3*Z/Q-4*Z/(P+Q)-2*Z/(P+Q);
Vee=2*4/(P+Q)+2/(P+Q)+3*s2/P+2*3*s1/Q;
Vnn=Z*Z/(P+Q)/2;
T=2.25*k2/P^2+2*2.25*k1/Q^2;

func=T+Vne+Vee+Vnn /. c1
N[t=FindMinimum[func, {P,2.5},{Q,0.6}],10]
u2=t[[2]];
N[-(Vne+Vee+Vnn)/T /.u2 /.c1,10]
N[2*(P+Q)*0.529177 /.u2/.c1,10]
Vne /.u2/.c1
Vee /.u2 /.c1
Vnn /.u2 /.c1
1.8 1.2 4.5 15.6 3.5
   
P2 P Q2 Q PQ
 13.8993, P  2.90203, Q  0.573421

2.

3.67825

 36.5698

7.47624

1.2948

plot1=Graphics[{Circle[{-(P+Q),0},Q],Circle[{P+Q,0},Q],Circle[{0,0},P],Disk[{-(P+Q),0},0.08],
Show[plot1,{AspectRatioAutomatic,AxesTrue,GridLinesAutomatic,PlotRange{{-5,5},{-4,4}},Fr
 Graphics 
4

-1

-2

-3

-4 -2 0 2 4

 Graphics 
(* Li2 with external clouds, kim_loebl_param, with polarization 13.08.2012 *)
Clear[u1,u2,u3,u4, c0, c1,c2,c3,T,Vnn,Vne,Vee]; Z = 3.0;
(* parameters with 6-311G *)
c3={k1 1.09743496, k2 0.70863834,s1 0.20592185,s2 0.19895393};

Vne=-2*Z(3-(R/Q)^2)/Q-4*Z/(P+Q+R)-4*Z/(2*P+2*Q+R);
Vee=2*4/(P+Q)+2/(P+Q)+3*s2/P+2*3*s1/Q;
Vnn=Z*Z/(P+Q+R)/2;
T=2.25*k2/P^2+2*2.25*k1/Q^2;

func=T+Vne+Vee+Vnn /. c3
N[t=FindMinimum[func, {P,1.96822},{Q,0.58373},{R,-0.0272199}],10]
u4=t[[2]];
N[-(Vne+Vee+Vnn)/T /.u4 /.c3,10]
N[2*(P+Q+R)*0.529177 /.u4/.c3,10]
Vne /.u4 /.c3
Vee /.u4 /.c3
Vnn /.u4 /.c3
force = 2*R*Z/Q^3+2*Z/(P+Q+R)^2+2*Z/(2*P+2*Q+R)^2-Z^2/(2*(P+Q+R))^2 /.u4 /.c3

6. 3  
R2
1.59444 0.596862 4.93846 1.23553 10 7.5 12. Q2
      
P2 P Q2 Q PQ PQR 2P2QR Q
 14.9049, P  1.96822, Q  0.58373, R   0.0272199

2.

2.67206

 37.9305

6.33843

1.78237

2.44799  107
 Li2 2 Li in 2S LiLi sphere; Kimb_Loebl 
 with exchange for molecule,16.09.2012 

T  4  2.25  k2  P ^ 2  2  2.25  k1  Q ^ 2;
Clearc, T, Vne, Vee, Vnn, u

Vne   2  3  Z  Q  2  Z  R  2  Z  P  3  R  P ^ 2;
Vee 
4  3  R  P ^ 2  0.6  Q  P ^ 2  P  3  s2  P  2  3  s1  Q  2  R  12  s1  Q ^ 2  P ^ 3;
Vnn  Z  Z  2  R;
func  T  Vne  Vee  Vnn;
 Parameters in c 
c  k1  0.9852, k2  1.0, s1  0.32, s2  0.39, Z  3.0;
func  func . c
Nt  FindMinimumfunc, P, 5.04764, Q, 0.56255, R, 2.5262, 30
u  t2;
 Vne 
NVne . u . c, 10
 Vee 
NVee . u . c, 10
 Vnn 
NVnn . u . c, 10
 Virial ratio 
N Vne  Vee  Vnn  T . u . c, 10
 Bond distance 
N2  R  0.529177 . u, 10
 Dissociation eV, Li atom from Li_atom_spherical int 
Nt1  2  7.41587  27.2114, 10
plot1  GraphicsCircle R, 0, Q, CircleR, 0, Q, Circle0, 0, P,
Disk R, 0, 0.08, DiskR, 0, 0.08, Line R, 0, R, 0 . u
Showplot1, AspectRatio  Automatic, Axes  True, GridLines  Automatic,
PlotRange   6, 6,  6, 6, Frame  True

6. 3   4 3  
R2 0.6 Q2 R2
9. 1.17 4.4334 16.08 3.84 Q2 0.5 P2 P2
 P2
      
P2 P Q2 Q P3 R P P
 14.9018, P  5.06737, Q  0.551971, R  2.53371

 38.2346

6.65483

1.77605

2.

2.68156

 1.9076

 Graphics 
LiH_no_par.nb 1

 LiH molecule after Kimball, no overlap,

parametrized with RHF6311g 

T  2.25  k1  P^2  2.25  k2  Q^2;

Cleark1; Cleark2; Clears1; Clears2;

Vne  9.0  P  3.0  R^2  Q^2  Q  2.0  P  Q  R  2.0  3.0  P  Q;

Vee  3.0  s1  P  3.0  s2  Q  4.0  P  Q;
Vnn  3.0  P  Q  R;
func  T  Vne  Vee  Vnn . c
R2
2.31312 8.17685 2.77332 0.866618 2. 1. 3. 
Q2
     
P2 Q2 PQ PQR
 Parameters in list c have been determined by"least squares fit"
P Q Q

to Etot, Vne, Vee,

and Re 
c  k1  1.02805521, k2  1.23258566, s1  0.27438341,
s2  0.28887266;
Nt  FindMinimumfunc, P, 0.56, Q, 2.022, R, 0.449, 10
8.02263, P  0.561593, Q  2.00717, R  0.445111
u  t2;
NVne . u, 10
20.4953
NVee . u . c, 9

NVnn . u, 8
3.45468

P  Q  R  0.529177 . u
0.995398

NVne  Vee  Vnn  T . u . c, 9

1.59487

2.
plot1  GraphicsCircle0, 0, P, Disk0, 0, 0.1,
CircleP  Q, 0, Q, DiskP  Q  R, 0, 0.1,
Thickness0.012, Line0, 0, P  Q  R, 0
. u
 Graphics 
 LiH molecule with Li1s2 2s, overlap, parametrized ES 31.12.2012 
 Variables: P,Q,R,S 
 with exchange 

Cleark1, k2, s1, s2, Z, P, Q, R, S;

Z  3.0;

T  2.25  k1  P ^ 2  9.0  k2  Q ^ 2;

Vne   3.0  Z  P  2.0  Z  Q  1.5  0.5  R  Q ^ 2 

2  Q  1.5  0.5  S  Q ^ 2  2.0  R  S;

Vee  3.0  s1  P  3.0  s2  Q  4  Q  1.5  0.5  R  Q ^ 2  0.3  P  Q ^ 2;

Vex   1.2  P  Q ^ 3  Q;
Vee  Vee  Vex;

Vnn  Z  R  S;

 Parameters in list c 

 ck1  1.0, k2 1.0, s1  0.3, s2  0.3; 

c  k1  1.01613950, k2  0.65858068, s1  0.25742249, s2  0.22958899;

func  T  Vne  Vee  Vnn . c;

t  FindMinimumfunc, P, 0.557, Q, 2.99, R, 1.49, S, 1.49

 8.03042, P  0.557106, Q  2.98789, R  1.49394, S  1.49394

u  t2;

Vne . u
 20.5058

Vee . u . c
3.44093

Vex . u
 0.00260338

Vnn . u
1.00405

 Vne  Vee  Vnn  T . u . c

R  S  0.529177 . u
2.

1.58112

plot1  GraphicsCircle R, 0, P, Disk R, 0, 0.1,

Thickness0.012, Line R, 0, S, 0 . u;

Circle0, 0, Q, DiskS, 0, 0.1,
 BH3 molecule with B1s2 3sp, no overlap, parametrized ES 06.11.2012 
 Variables: P,Q,R 
Cleark1, k2, s1, s2, z, P, Q, R, Vee, Vne, Vnn, Vex, T, d2;

z  5.0; w3  Sqrt3;
T  k1  2.25  P ^ 2  k2  6.75  Q ^ 2;
Vne   3.0  z  P  3.0  3.0  R  Q ^ 2  Q;
d2  SqrtP  Q ^ 2  P  Q  R ^ 2  P  Q  P  Q  R;
Vne  Vne  6.0  z  P  Q  6.0  P  Q  R  12.0  d2;
Vee  3.0  s1  P  9.0  s2  Q  12.0  P  Q  12.0  w3  P  Q;
Vnn  3.0  z  P  Q  R  3.0  w3  P  Q  R;

 Parameters in list c 

 ck1  1.0, k2 1.0, s1  0.3, s2  0.3; 

 ck1  1.01613950, k2  0.65858068,s1 0.25742249,s2 0.22958899;
c  k1  1.06087610, k2  1.15642547, s1  0.23296166, s2  0.32783318;

func  T  Vne  Vee  Vnn . c;

t  FindMinimumfunc, P, 0.326, Q, 1.394, R, 0.537

 26.5675, P  0.325608, Q  1.38773, R  0.537068

u  t2;

Vne . u
 75.8902

Vee . u . c
15.3201

Vnn . u
7.43512

 Vne  Vee  Vnn  T . u . c

2.

P  Q  R  0.529177 . u
1.19086

plot1  GraphicsCircle0, 0, P, Disk0, 0, 0.1,

Circle P  Q  2, w3  P  Q  2, Q, Circle P  Q  2,  w3  P  Q  2, Q,
CircleP  Q, 0, Q, Disk P  Q  R  2, w3  P  Q  R  2, 0.1,
Disk P  Q  R  2,  w3  P  Q  R  2, 0.1, DiskP  Q  R, 0, 0.1,
Thickness0.012, Line0, 0, P  Q  R, 0,
Line0, 0,  P  Q  R  2, w3  P  Q  R  2,
Line0, 0,  P  Q  R  2,  w3  P  Q  R  2 . u

 Graphics 
2 BH3_no.nb

Showplot1, AspectRatio  Automatic, PlotRange   3, 3.5,  3, 3,

Axes  True, GridLines  Automatic, Frame  True
3

-1

-2

-2 -1 0 1 2 3
 Graphics 
 BH3 molecule with B1s2 3sp, overlap, parametrized ES 31.12.2012 
 Variables: P,Q,R,S 
 with core exchange 

Cleark1, k2, s1, s2, Z, P, Q, R, S, Vne, Vee, Vnn,

Veec, Vnec, Veecb, Vnecb, Vnncb, Veebb, Vnebb, Vnebb, d1, d2, d3;

Z  5.0; w3  Sqrt3;
R  1.11; S  1.14;
 B core 
Tc  2.25  k1  P ^ 2;
Vnec   3.0  Z  P;
Veec  3.0  s1  P;

 BH bond 
Tb  9.0  k2  Q ^ 2;
Vneb   2  Q  1.5  0.5  S  Q ^ 2;
Veeb  3.0  s2  Q;

 corebond 
Vnecb   2.0  Z  Q  1.5  0.5  R  Q ^ 2  2.0  R  S;
Veecb  4  Q  1.5  0.5  R  Q ^ 2  0.3  P  Q ^ 2;
Vex   1.2  P  Q ^ 3  Q;
Veecb  Veecb  Vex;
Vnncb  Z  R  S;

 bondbond 
d1  R  S  w3;
d2  SqrtR ^ 2  R  S ^ 2  R  R  S;
d3  R  w3;
Vnebb   4  d2;
Veebb  4  Q  1.2  0.5  d3  Q ^ 2  3  16  d3  Q ^ 3  1  160  d3  Q ^ 5;
Vnnbb  1  d1;

 sum terms 
T  Tc  3  Tb;
Vne  Vnec  3  Vneb  3  Vnecb  3  Vnebb;
Vee  Veec  3  Veeb  3  Veecb  3  Veebb;
Vnn  3  Vnncb  3  Vnnbb;

 Parameters in list c 

 ck1  1.0, k2 1.0, s1  0.3, s2  0.3; 

ck1  1.01613950, k2  0.701, s1  0.25742249,s2  0.22958899;
ck1  1.04011439, k2  0.75422468, s1  0.21404979,s2  0.07673395;
ck1  1.0, k2  0.75, s1  0.3,s2  0.3;
c  k1  1.02, k2  0.683, s1  0.21, s2  0.21;

func  T  Vne  Vee  Vnn . c;

 CH4 molecule with C1s2 4sp, no overlap, parametrized ES 06.11.2012 
 Variables: P,Q,R 
Cleark1, k2, s1, s2, z, P, Q, R, Vee, Vne, Vnn, T, d1, d2, d3, par, w3, ad;
ClearVnec, Veec, Vneb, Veeb, Veecb, Vnecb, Vnncb, Vnebb, Veebb, Vnnbb;
ClearTc, Tb, wd;

z  6.0; wd  0.94281; ad  Sqrt8  3; w3  Sqrt3;

 C core 
Tc  2.25  k1  P ^ 2;
Vnec   3.0  z  P;
Veec  3.0  s1  P;

 CH bond 
Tb  2.25  k2  Q ^ 2;
Vneb   2.0  1.5  0.5  R  Q ^ 2  Q;
Veeb  3.0  s2  Q;

 corebond 
Vnecb   2.0  z  P  Q  2  P  Q  R;
Veecb  4.0  P  Q;
Vnncb  z  P  Q  R;

 bondbond 
d1  P  Q  R  ad;
d2  SqrtP  Q ^ 2  P  Q  R ^ 2  2  3  P  Q  P  Q  R;
d3  P  Q  ad;
Vnebb   4.0  d2;
Veebb  4.0  d3;
Vnnbb  1.0  d1;

 sum terms 
T  Tc  4  Tb;
Vne  Vnec  4  Vneb  4  Vnecb  6  Vnebb;
Vee  Veec  4  Veeb  4  Veecb  6  Veebb
Vnn  4  Vnncb  6  Vnnbb;
30.6969 3. s1 12. s2
 
PQ P Q

 park1  1.0, k2 1.0, s1  0.4, s2  0.4; 

 park1  1.01613950, k2  0.65858068,s1 0.25742249

par  k1  1.05518276, k2  1.21738169, s1  0.24406300, s2  0.30451569;

s2 0.22958899;

func  T  Vne  Vee  Vnn . par;

 CH4 molecule with C1s2 4sp, overlap, parametrized ES 30.12.2012 
 Variables: P,Q,R,S 
 with exchange 

Cleark1, k2, s1, s2, Z, P, Q, R, S, Vne, Vee, Vnn, Veec, Vnec, Veecb
ClearVnecb, Vnncb, Veebb, Vnebb, Vnebb, d2, d1, d3;

Z  6.0; w3  Sqrt3; wd  SinArcCos 1  3; ad  Sqrt8  3;

R  1.046; S  1.012;
 core 
Tc  2.25  k1  P ^ 2;
Vnec   3.0  Z  P;
Veec  3.0  s1  P;

 bond 
Tb  9.0  k2  Q ^ 2;
Vneb   2  Q  1.5  0.5  S  Q ^ 2;
Veeb  3.0  s2  Q;

 corebond 
Vnecb   2.0  Z  Q  1.5  0.5  R  Q ^ 2  2.0  R  S;
Veecb  2  Q  3.0  R  Q ^ 2  0.6  P  Q ^ 2;
Vex   1.2  P  Q ^ 3  Q;
Veecb  Veecb  Vex;
Vnncb  Z  R  S;

 bondbond 
d1  R  S  ad;
d2  SqrtR ^ 2  R  S ^ 2  2  3  R  R  S;
d3  R  ad;
Vnebb   4  d2;
Veebb  4  Q  1.2  0.5  d3  Q ^ 2  3  16  d3  Q ^ 3  1  160  d3  Q ^ 5;
Vnnbb  1  d1;

 sum terms 
T  Tc  4  Tb;
Vne  Vnec  4  Vneb  4  Vnecb  6  Vnebb;
Vee  Veec  4  Veeb  4  Veecb  6  Veebb;
Vnn  4  Vnncb  6  Vnnbb;

 ck1  1.0, k2 0.625, s1  0.3, s2  0.3; 

c  k1  1.0525, k2  0.6, s1  0.25742249, s2  0.22958899;

func  T  Vne  Vee  Vnn . c;

 sigma2/3

0.48

0.45

0.43

0.40

0.38
Series2
0.35 Series1

0.33

0.30

0.28

0.25
3 4 5 6 7 8 9
Z
 y = -3.3225x2 + 52.226x - 347.21 y = -3.3268x2 + 52.566x - 351.44 Etot Kimball/Fda
R2 = 0.9999 R2 = 0.9999

-1000

-2000

-3000
Series1
Series2
Eh

-4000
Poly. (Series2)
Poly. (Series1)
-5000

-6000

-7000

-8000
10 15 20 25 30 35 40 45 50 55
Z
(* CH4 28.05.2013; all interactions with matrix operations; parametrized with G3/6-311+G(d) *)
Clearz, , k, nc, R1, R2, p, Ekin, Epot, vne, vnn, vee, ow, cn, n, w, c, c2, ec,
dwnr, dwr, dnr, d, d1, d2, pi, i, j, t, ;

z  6.0;
nc  5; bohr  0.529177; sq  Sqrt3;
k  1.04605075, 1.20889711, 1.20889711, 1.20889711, 1.20889711;
  0.25273353, 0.32960771, 0.32960771, 0.32960771, 0.32960771;

dwr  Table0, i, 1, nc, j, 1, nc;

dnr  dwr; dwnr  dwr;
c2  Table0, i, 1, nc;

ow   2,  2,  2,  2,  2;
cn  z, 1, 1, 1, 1;

c  R1, R2, R2, R2, R2;

ec  0, p, p, p, p;
d1  R1  R2  p  sq; d2  R1  R2  sq;
n  0, 0, 0, d1, d1, d1,  d1,  d1, d1, d1,  d1,  d1,  d1, d1,  d1;
w  0, 0, 0, d2, d2, d2,  d2,  d2, d2, d2,  d2,  d2,  d2, d2,  d2;
Fori  1, i  nc, i ,
c2i  ki  ci ^ 2;
Forj  1, j  nc, j ,
d  Normwi  wj;
dwri, j  Ifi  j, 1  d, 1.5  i  ci;
d  Normni  nj;
dnri, j  Ifi  j, 1  d, 0;
d  Normwi  nj;
dwnri, j  Ifi  j, 1  d, 1.5  0.5  eci  ci ^ 2  ci;
Ekin   9  8  ow . c2;
vee  0.5  ow . ow . dwr;
vnn  0.5  cn . cn . dnr;
vne  cn . ow . dwnr;
Epot  vne  vee  vnn;
func  Ekin  Epot;

t  NMinimizefunc, R1, 0.2, 0.3, R2, 1.2, 1.3, p, 0.5, 0.6
 40.4576, R1  0.265021, R2  1.25141, p  0.541784
2 CH4_matNM (1).cdf

Ekin . t2
. t2
. t2
vne

. t2
vee

vir   Epot  Ekin . t2

vnn

d1  sq  bohr . t2
40.4576

 120.625

26.2644

13.4457

2.

1.08916

plot1  TableGraphics3DOpacity0.6, Spherewi, ci,

DarkerRed, 1.0, Sphereni, 0.08 , i, 1, nc . t2 ;
Showplot1, AspectRatio  Automatic, Axes  True