## Ga2 triplet state*

 GA1 - GA2
The multiplicity is 3.

## Atomic Charges and Dipole Moment

GA1 charge= 0.000
GA2 charge=-0.000
with a dipole moment of 0 Debye

## Bond Lengths:

between GA1 and GA2: distance=2.457 ang___

## Bond Orders (Mulliken):

between GA1 and GA2: order=1.306___

## 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

1. A bonding orbital for Ga1-Ga2 with 1.0000 electrons
__has 50.00% Ga 1 character in a p-pi orbital ( 98.49% p 1.51% d)
__has 50.00% Ga 2 character in a p-pi orbital ( 98.49% p 1.51% d)

2. A bonding orbital for Ga1-Ga2 with 1.0000 electrons
__has 50.00% Ga 1 character in a p-pi orbital ( 98.49% p 1.51% d)
__has 50.00% Ga 2 character in a p-pi orbital ( 98.49% p 1.51% d)

31. A lone pair orbital for Ga1 with 0.9156 electrons

33. A lone pair orbital for Ga2 with 0.9156 electrons

-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 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 -

#### Up Electrons

29. A lone pair orbital for Ga1 with 0.9232 electrons

33. A lone pair orbital for Ga2 with 0.9232 electrons

-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 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 Ga 2 -

## 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.

36 ----- 0.249

35 ----- -1.746 34 ----- -1.747

33 ----- -3.972
32 -^--- -4.008 31 -^--- -4.008

30 -^-v- -7.919

29 -^-v- -10.99

28 -^-v- -20.98 27 -^-v- -20.98 26 -^-v- -20.98
25 -^-v- -21.01 24 -^-v- -21.01
23 -^-v- -21.02 22 -^-v- -21.02

21 -^-v- -21.18 20 -^-v- -21.18

19 -^-v- -21.37

18 -^-v- -99.24 17 -^-v- -99.24 16 -^-v- -99.24 15 -^-v- -99.24

14 -^-v- -99.38
13 -^-v- -99.39

12 -^-v- -144.4 11 -^-v- -144.4

10 -^-v- -1095. 9 -^-v- -1095.
8 -^-v- -1095. 7 -^-v- -1095. 6 -^-v- -1095. 5 -^-v- -1095.

4 -^-v- -1233. 3 -^-v- -1233.

2 -^-v- -10076 1 -^-v- -10076

## 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 = -3849.4521196709 Hartrees

This state may not be the ground state. The ground state in B2 is a very different configuration and the ground triplet state in Al2 also has a different configuration , where the 3Piu is reported to be lower than 3Sigma -g. Note that the ordering of the orbitals is like that for N2 and not O2. This calculation isn't at as good a level (DZV instead of TZV) as that for Al2, so these results aren't as trustworthy.