+ C2H6 Molekül nach Kimball, nichtüberlappend,
parametrisiert mit G2ss6311g /
Clear#k1, k2, k3, s1, s2, s3'; n  2.;
+ Terme aus ChemEdusKimballsAlkan.sys /
T   2.25 n k1sP^2  +n  1.0/  2.25 k2sQ^2  4.5 +n  1.0/  k3sR^2;
p   X; p2   p p; z   6.; ad   8.s 3.; zd   2.s 3.; vd   4.s 3.;
q   P  Q; r   P  R; q2   q q; r2   r r; r2p2   r2 p2;
r2p   r2 p; qr   q r; qrp   qr p;
Vee   3.0 n s1s P  +n  1.0/  3.0 s2s Q
 +n  1.0/  6.0 s3s R  8.0s Sqrt#q2'
 24.0s Sqrt#zd qr  q2  r2'
 24.0s Sqrt#r2'  4.0s Sqrt#4.0 q2'  24.0s Sqrt#vd qr  4.0 q2  r2'
 24.0s Sqrt#ad r2'  12.0s Sqrt#ad qr  4.0 q2  4.0 r2'
 24.0s Sqrt#ad qr  4.0 q2  vd r2';
Vne   2.0 +n  1.0/  +3.0  ++p  1.0/  +1.0  Ps R//^2/sR  3.0 n zs P
 4.0 zs Sqrt#q2'  12.0s Sqrt#zd qrp  r2p2  q2'
 12.0 zs Sqrt#r2'  12.0s Sqrt#r2p2'  4.0 zs Sqrt#4.0 q2'
 12.0 zs Sqrt#vd qr  4.0 q2  r2'  12.0s Sqrt#vd qrp  r2p2  4.0 q2'
 24.0s Sqrt#zd r2p  r2p2  r2'
 12.0s Sqrt#vd qr  vd qrp  2.0 r2p  r2p2  4.0 q2  r2'
 24.0s Sqrt#vd qr  vd qrp  zd r2p  r2p2  4.0 q2  r2';
Vnn   6.0 zs Sqrt#r2p2'  z zs Sqrt#4.0 q2'
 6.0 zs Sqrt#vd qrp  r2p2  4.0 q2'  6.0s Sqrt#ad r2p2'
 3.0s Sqrt#ad qrp  4.0 r2p2  4.0 q2'
 6.0s Sqrt#ad qrp  vd r2p2  4.0 q2';
func   T  Vne  Vee  Vnn;
+ Parameterliste c /
c   \[RawEscape]k1 \(!\) 1.02246687, k2 \(!\) 1.37426345, k3 \(!\) 1.20537762, s1 \(!\) 0.30582536,
s2 \(!\) 0.30677632, s3 \(!\) 0.35441063;
func   func s. c;
ethaneg2at2 . nb 1
N#t   FindMinimum#func, \[RawEscape]P, 0.26141206, \[RawEscape]Q, 1.178240, \[RawEscape]R, 1.2709725,
\[RawEscape]X, 1.3575745\('\), 10'
\[RawEscape]79.63122262, \[RawEscape]P . 0.2614120646, Q . 1.1782401,
R . 1.270972504, X . 1.357574642
u   t##2'';
N#Vne s. u, 10'
271.1254022
N#Vee s. u s. c, 9'
69.6604882
N#Vnn s. u, 8'
42.202469
ch   X +P  R/ s. u;
dch   ch 0.529177 + CH Abstand /
1.10086
cc   2. +P  Q/ s. u;
dcc   cc 0.529177 + CC Abstand /
1.52366
N#+Vne  Vee  Vnn/sT s. u s. c, 9' + Virial Theorem /
2.00000001
+t##1''  n 37.784301  n  1.0/  627.50956
+ Atomisierungsenergie 0 K in kcalsmol /
666.805
ethaneg2at2 . nb 2
plot1   Graphics#\[RawEscape]Circle#\[RawEscape]+P  Q/, 0, P', Disk#\[RawEscape]+P  Q/, 0, 0.1',
Circle#\[RawEscape]P  Q, 0, P', Disk#\[RawEscape]P  Q, 0, 0.1',
Circle#\[RawEscape]0, 0, Q',
Circle#\[RawEscape]+P  Q/  +P  R/s3. , +P  R/  Sqrt#8.s 9.', R',
Disk#\[RawEscape]+P  Q/  p +P  R/s3. , p +P  R/  Sqrt#8.s 9.', 0.1',
Circle#\[RawEscape]P  Q  +P  R/s3. , +P  R/  Sqrt#8.s 9.', R',
Disk#\[RawEscape]+P  Q/  p +P  R/s3. , p +P  R/  Sqrt#8.s 9.', 0.1',
\[RawEscape]Dashing#\[RawEscape]0.03, 0.03\('\),
Circle#\[RawEscape]+P  Q/  +P  R/s3., +P  R/  Sqrt#2.s 9.', R',
Disk#\[RawEscape]P  Q  p +P  R/s3., p +P  R/  Sqrt#2.'s3., 0.1',
Circle#\[RawEscape]+P  Q/  +P  R/s3., +P  R/  Sqrt#2.s 9.', R',
Disk#\[RawEscape]+P  Q/  p +P  R/s3., p +P  R/  Sqrt#2.'s3., 0.1',
\[RawEscape]Thickness#0.01', Line#\[RawEscape]\[RawEscape]+P  Q/, 0, \[RawEscape]P  Q, 0\('\),
Line#\[RawEscape]\[RawEscape]P  Q, 0, \[RawEscape]P  Q  p +P  R/s3., p +P  R/  Sqrt#8.s 9.'\('\),
Line#\[RawEscape]\[RawEscape]+P  Q/, 0, \[RawEscape]+P  Q/  p +P  R/s3., p +P  R/  Sqrt#8.s 9.'\('\),
\[RawEscape]Dashing#\[RawEscape]0.03, 0.03\('\),
Line#\[RawEscape]\[RawEscape]P  Q, 0, \[RawEscape]P  Q  p +P  R/s3., p +P  R/  Sqrt#2.s 9.'\('\),
Line#\[RawEscape]\[RawEscape]+P  Q/, 0, \[RawEscape]+P  Q/  p +P  R/s3., p +P  R/  Sqrt#2.s 9.'\('\)\('\)
s. u
hGraphicsh
Show#plot1, \[RawEscape]AspectRatio \(!\) Automatic, PlotRange \(!\) All,
Axes \(!\) True, GridLines \(!\) Automatic, Frame \(!\) True\('\)
-3 -2 -1 0 1 2 3
-2
-1
0
1
2
hGraphicsh