The energy of two Silane molecule as a function of distance of two hydrogen along a sysmetry axis.
Distance(Bohr)
| Enery(Hartree)
|
0.75 | -12.09677855
|
1.00 | -12.29186600
|
1.25 | -12.38419428
|
1.50 | -12.43245699
|
1.75 | -12.45992172
|
2.00 | -12.47690713
|
2.50 | -12.49500797
|
3.00 | -12.50293101
|
3.50 | -12.50641048
|
4.00 | -12.50786164
|
4.50 | -12.50840276
|
5.00 | -12.50856110
|
5.50 | -12.50856763
|
6.00 | -12.50852193
|
Position of atoms while Distance=1.0 for other distances the first 5 atoms are fixed while the second 5 atoms are moved by the value.
- Si 20.000000 20.000000 16.671000
- H 20.000000 20.000000 19.500000
- H 22.667300 20.000000 15.728000
- H 18.666400 17.690100 15.728000
- H 18.666400 22.309900 15.728000
- Si 20.000000 20.000000 23.329000
- H 20.000000 20.000000 20.500000
- H 17.332700 20.000000 24.272000
- H 21.333600 22.309900 24.272000
- H 21.333600 17.690100 24.272000