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Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
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1. A bonding orbital for Si1-Si2 with 1.0000 electrons
2. A bonding orbital for Si1-Si2 with 1.0000 electrons
3. A bonding orbital for Si1-Si2 with 1.0000 electrons
14. A lone pair orbital for Si1 with 0.9985 electrons
15. A lone pair orbital for Si2 with 0.9985 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 -
1. A bonding orbital for Si1-Si2 with 1.0000 electrons
12. A lone pair orbital for Si1 with 0.9110 electrons
15. A lone pair orbital for Si2 with 0.9110 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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19 ----- 2.320
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Total electronic energy = -578.9071358411 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, the molecular orbital ordering is not correct
in this calculation.
However,
very careful ab initio calculations suggest this state to be 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. There is some considerable uncertainty in determining
which triplet state is really lowest.
Please also check the even higher energy singlet state calculation.
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
SI1 charge=-0.000
SI2 charge= 0.000
with a dipole moment of 0 Debye
Bond Lengths:
between SI1 and SI2: distance=2.320 ang___
Bond Orders (Mulliken):
between SI1 and SI2: order=2.167___
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.
The Lewis structure is built for the up and down electrons,
separately. Note that the up and down structures can be very
different.
Hybridization in the Best Lewis Structure
Down Electrons
__has 50.00% Si 1 character in a s0.69 p3 hybrid
__has 50.00% Si 2 character in a s0.69 p3 hybrid
__has 50.00% Si 1 character in a p-pi orbital ( 99.37% p 0.63% d)
__has 50.00% Si 2 character in a p-pi orbital ( 99.37% p 0.63% d)
__has 50.00% Si 1 character in a p-pi orbital ( 99.25% p 0.75% d)
__has 50.00% Si 2 character in a p-pi orbital ( 99.25% p 0.75% d)
__made from a sp0.22 hybrid
__made from a sp0.22 hybrid
Up Electrons
__has 50.00% Si 1 character in a p-pi orbital ( 99.36% p 0.64% d)
__has 50.00% Si 2 character in a p-pi orbital ( 99.36% p 0.64% d)
__made from a s orbital
__made from 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.
Only the spin up electron orbital energies are given.
18 ----- -0.042
17 ----- -3.136 16 ----- -3.136
15 -^--- -5.278
14 -^--- -5.722 13 -^-v- -5.722
12 -^-v- -9.413
11 -^-v- -13.14
10 -^-v- -94.80
9 -^-v- -94.82
8 -^-v- -95.13 7 -^-v- -95.13 6 -^-v- -95.13 5 -^-v- -95.14
4 -^-v- -137.3 3 -^-v- -137.3
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.