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1. A bonding orbital for Si1-Si2 with 1.9989 electrons
2. A bonding orbital for Si1-Si2 with 2.0000 electrons
3. A bonding orbital for Si1-Si2 with 2.0000 electrons
4. A bonding orbital for Si1-Si2 with 1.9989 electrons
-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 Si 2 Si 2 Si 2 Si 2 Si 2 -
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18 ----- 0.032
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Total electronic energy = -578.8783769613 Hartrees
*K. P. Huber and G. Herzberg, p 592, indicate the ground state is a triplet
state with the same orbital ordering as O2 (3Sigma
-g is lower in energy than the 3Pi
u ). Therefore, this singlet state is not the ground state.
Very careful ab initio calculations suggest this state is also not
the first excited state. See C. W. Bauschlicher,
S. R. Langhoff, J. Chem. Phys.,1987, 87, 2919-24, and
M. R. Nimbus, L. B. Harding, G. B. Ellison, J. Chem. Phys., 1987,
87, 5116.
Please also check the lower energy triplet state calculation.
Bond Lengths:
between SI1 and SI2: distance=2.343 ang___
Bond Orders (Mulliken):
between SI1 and SI2: order=2.437___
Best Lewis Structure
The Lewis structure that is closest to your structure is determined.
The hybridization of the atoms in this idealized Lewis structure
is given in the table below.
Hybridization in the Best Lewis Structure
__has 89.98% Si 1 character in a s orbital
__has 10.02% Si 2 character in a p3 hybrid
__has 50.00% Si 1 character in a p-pi orbital ( 99.51% p 0.49% d)
__has 50.00% Si 2 character in a p-pi orbital ( 99.51% p 0.49% d)
__has 50.00% Si 1 character in a p-pi orbital ( 99.51% p 0.49% d)
__has 50.00% Si 2 character in a p-pi orbital ( 99.51% p 0.49% d)
__has 10.02% Si 1 character in a p3 hybrid
__has 89.98% Si 2 character in a s orbital
Molecular Orbital Energies
The orbital energies are given in eV, where 1 eV=96.49 kJ/mol.
Orbitals with very low energy are core 1s orbitals.
More antibonding orbitals than you might expect are sometimes
listed, because d orbitals are always included for heavy
atoms and p orbitals are included for H atoms.
Up spins are shown with a ^ and down spins are shown as v.
17 ----- -2.587
16 ----- -3.040
15 ----- -5.499
14 -^-v- -5.043
13 -^-v- -5.122
12 -^-v- -9.164
11 -^-v- -12.72
10 -^-v- -94.83
9 -^-v- -94.84
8 -^-v- -95.02 7 -^-v- -95.02
6 -^-v- -95.39 5 -^-v- -95.39
4 -^-v- -137.4 3 -^-v- -137.4
2 -^-v- -1773. 1 -^-v- -1773.
Total Electronic Energy
The total electronic energy is a very large number, so by convention
the units are given in atomic units, that is Hartrees (H). One
Hartree is 2625.5 kJ/mol. The energy reference is for totally
dissociated atoms. In other words, the reference state is a gas
consisting of nuclei and electrons all at infinite distance from
each other. The electronic energy includes all electric
interactions and the kinetic energy of the electrons. This energy
does not include translation, rotation, or vibration of the
the molecule.