|
Top of page.
1. A bonding orbital for Al1-Al2 with 1.9992 electrons
2. A bonding orbital for Al1-Al2 with 2.0000 electrons
3. A bonding orbital for Al1-Al2 with 1.9992 electrons
-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 Al 2 Al 2 Al 2 Al 2 Al 2 -
Top of page.
17 ----- -1.545
Top of page.
Total electronic energy = -484.7914247139 Hartrees
* Our results agree with C.W. Bauschlicher, L. G. M. Pettersson J. Chem. Phys.,
1987, 87(4), 2198-204, 2205-13, that the ground state is a
triplet state (3Piu is reported to be
lower than 3Sigma
-g). Therefore, this singlet calculation is for an excited state, but it is not the lowest excited state.
Note that the ordering of the orbitals
is like that for O2 and not N2 in both this singlet
calculation and the triplet calculation!
Bond Lengths:
between AL1 and AL2: distance=2.564 ang___
Bond Orders (Mulliken):
between AL1 and AL2: order=1.447___
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
__has 91.63% Al 1 character in a s orbital
__has 8.37% Al 2 character in a p3 hybrid
__has 50.00% Al 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 50.00% Al 2 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 8.37% Al 1 character in a p3 hybrid
__has 91.63% Al 2 character in a s orbital
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.
16 ----- -1.847
15 ----- -3.814 14 ----- -3.816
13 -^-v- -3.492
12 -^-v- -6.723
11 -^-v- -9.457
10 -^-v- -69.62 9 -^-v- -69.62
8 -^-v- -69.83
7 -^-v- -69.85
6 -^-v- -69.90 5 -^-v- -69.91
4 -^-v- -107.0 3 -^-v- -107.0
2 -^-v- -1501. 1 -^-v- -1501.
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.