## GaAs, gallium arsenide

 GA1 = AS2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

GA1 charge= 0.245
AS2 charge=-0.245
with a dipole moment of 2.58422 Debye

## Bond Lengths:

between GA1 and AS2: distance=2.220 ang___

## Bond Orders (Mulliken):

between GA1 and AS2: order=2.101___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for Ga1-As2 with 2.0000 electrons
__has 77.23% Ga 1 character in a s orbital
__has 22.77% As 2 character in a p3 hybrid

2. A bonding orbital for Ga1-As2 with 2.0000 electrons
__has 17.16% Ga 1 character in a p-pi orbital ( 98.77% p 1.23% d)
__has 82.84% As 2 character in a p-pi orbital ( 99.58% p 0.42% d)

3. A bonding orbital for Ga1-As2 with 2.0000 electrons
__has 17.16% Ga 1 character in a p-pi orbital ( 98.77% p 1.23% d)
__has 82.84% As 2 character in a p-pi orbital ( 99.58% p 0.42% d)

32. A lone pair orbital for Ga1 with 0.1156 electrons

33. A lone pair orbital for As2 with 1.8847 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 A A A A A A A A A A A A A A -

## 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.

36 ----- 0.165

35 ----- -2.193 34 ----- -2.194

33 ----- -5.695

32 -^-v- -5.109 31 -^-v- -5.110

30 -^-v- -9.545

29 -^-v- -14.47

28 -^-v- -21.95 27 -^-v- -21.95

26 -^-v- -22.14 25 -^-v- -22.14

24 -^-v- -22.34

23 -^-v- -41.86 22 -^-v- -41.86

21 -^-v- -42.24 20 -^-v- -42.24

19 -^-v- -42.39

18 -^-v- -100.2 17 -^-v- -100.2

16 -^-v- -100.4

15 -^-v- -132.5 14 -^-v- -132.5

13 -^-v- -133.0

12 -^-v- -145.4

11 -^-v- -183.8

10 -^-v- -1096. 9 -^-v- -1096. 8 -^-v- -1096.

7 -^-v- -1234.

6 -^-v- -1296.
5 -^-v- -1296. 4 -^-v- -1296.

3 -^-v- -1447.

2 -^-v- -10077

1 -^-v- -11521

## 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 = -4160.4088076027 Hartrees