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.

  1. Si 20.000000 20.000000 16.671000
  2. H 20.000000 20.000000 19.500000
  3. H 22.667300 20.000000 15.728000
  4. H 18.666400 17.690100 15.728000
  5. H 18.666400 22.309900 15.728000
  6. Si 20.000000 20.000000 23.329000
  7. H 20.000000 20.000000 20.500000
  8. H 17.332700 20.000000 24.272000
  9. H 21.333600 22.309900 24.272000
  10. H 21.333600 17.690100 24.272000