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
16. A lone pair orbital for Ga1 with 0.9996 electrons
__made from a sp0.15 hybrid
20. A lone pair orbital for O2 with 0.9994 electrons
__made from a sp0.69 hybrid
21. A lone pair orbital for O2 with 0.9870 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)
22. A lone pair orbital for O2 with 0.9870 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)
23. A lone pair orbital for O2 with 0.9374 electrons
__made from a sp1.44 hybrid
-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 O 2 -
Up Electrons
1. A bonding orbital for Ga1-O2 with 1.0000 electrons
__has 83.79% Ga 1 character in a s orbital
__has 16.21% O 2 character in a p3 hybrid
20. A lone pair orbital for O2 with 0.9772 electrons
__made from a s orbital
21. A lone pair orbital for O2 with 0.9672 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)
22. A lone pair orbital for O2 with 0.9672 electrons
__made from a p-pi orbital ( 99.90% p 0.10% d)
-With core pairs on:Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 Ga 1 O 2 -
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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.
24 ----- 2.458
23 ----- -0.005
22 ----- -2.380 21 ----- -2.381
20 -^--- -7.060 19 -^-v- -7.065
18 -^-v- -7.109
17 -^-v- -10.35
16 -^-v- -20.64
15 -^-v- -21.86 14 -^-v- -21.86
13 -^-v- -21.89 12 -^-v- -21.89
11 -^-v- -23.50
10 -^-v- -100.0
9 -^-v- -100.1 8 -^-v- -100.1
7 -^-v- -145.2
6 -^-v- -506.6
5 -^-v- -1095. 4 -^-v- -1095.
3 -^-v- -1096.
2 -^-v- -1234.
1 -^-v- -10077
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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.
Total electronic energy = -1999.9515819732 Hartrees
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