## MgH+...H2, attempt at MgH3+ ion

 H3 | \ H4 MG1 - H2
The ion charge is 1.

## Atomic Charges and Dipole Moment

MG1 charge= 1.072
H2 charge=-0.265
H3 charge= 0.093
H4 charge= 0.098
with a dipole moment of 2.78198 Debye

## Bond Lengths:

between MG1 and H2: distance=1.688 ang___ between MG1 and H3: distance=2.273 ang___
between MG1 and H4: distance=2.273 ang___ between H3 and H4: distance=0.768 ang___

## Bond Angles:

for H3-MG1-H2: angle=168.9 deg___ for H4-MG1-H2: angle=171.5 deg___

## Bond Orders (Mulliken):

between MG1 and H2: order=0.990___ between MG1 and H3: order=0.136___
between MG1 and H4: order=0.136___ between H3 and H4: order=0.856___

## 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

1. A bonding orbital for Mg1-H2 with 1.9969 electrons
__has 23.15% Mg 1 character in a sp0.06 hybrid
__has 76.85% H 2 character in a s orbital

2. A bonding orbital for H3-H4 with 1.9586 electrons
__has 49.97% H 3 character in a s orbital
__has 50.03% H 4 character in a s orbital

-With core pairs on:Mg 1 Mg 1 Mg 1 Mg 1 Mg 1 -

#### Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of bonding donor orbital, 2, for H3-H4 with the antibonding acceptor orbital, 48, for Mg1-H2 is 33.5 kJ/mol.

## 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.

11 ----- -4.348

10 ----- -6.696

9 ----- -7.352

8 ----- -8.789

7 -^-v- -12.91

6 -^-v- -18.37

5 -^-v- -54.84

4 -^-v- -55.09 3 -^-v- -55.09

2 -^-v- -87.23

1 -^-v- -1259.

## 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 = -201.5433462737 Hartrees