## Li+..H2, attempt at LiH2+ onium ion

 H3 | LI1 - H2
The ion charge is 1.

## Atomic Charges and Dipole Moment

LI1 charge= 0.954
H2 charge= 0.023
H3 charge= 0.022
with a dipole moment of 2.50619 Debye

## Bond Lengths:

between LI1 and H2: distance=2.290 ang___ between LI1 and H3: distance=2.291 ang___
between H2 and H3: distance=0.759 ang___

## Bond Angles:

for H3-LI1-H2: angle=19.06 deg___

## Bond Orders (Mulliken):

between LI1 and H2: order=0.100___ between LI1 and H3: order=0.100___
between H2 and H3: order=0.898___

## 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 H2-H3 with 1.9914 electrons
__has 50.02% H 2 character in a s orbital
__has 49.98% H 3 character in a s orbital

-With core pairs on:Li 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, 1, for H2-H3 with the lone pair acceptor orbital, 3, for Li1 is 23.1 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.

6 ----- -3.154

5 ----- -3.850

4 ----- -5.037

3 ----- -6.078

2 -^-v- -16.65

1 -^-v- -59.39

## 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 = -8.4581795283 Hartrees