|
Tell me about the atomic charges, dipole moment,
bond lengths,
angles,
bond orders,
Top of page.
1. A bonding orbital for Al1-Al2 with 1.0000 electrons
2. A bonding orbital for Al1-Al2 with 1.0000 electrons
13. A lone pair orbital for Al1 with 0.9390 electrons
15. A lone pair orbital for Al2 with 0.9390 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 -
11. A lone pair orbital for Al1 with 0.9434 electrons
15. A lone pair orbital for Al2 with 0.9434 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.
18 ----- -0.243
Top of page.
Total electronic energy = -484.8168624427 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). Note that the ordering of the orbitals
is like that for O2 and not N2!
molecular orbital energies,
or total energy.
Tell me about the best Lewis structure.
Atomic Charges and Dipole Moment
AL1 charge= 0.000
AL2 charge=-0.000
with a dipole moment of 0.00019 Debye
Bond Lengths:
between AL1 and AL2: distance=2.779 ang___
Bond Orders (Mulliken):
between AL1 and AL2: order=1.341___
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
__has 50.00% Al 1 character in a p-pi orbital ( 99.44% p 0.56% d)
__has 50.00% Al 2 character in a p-pi orbital ( 99.44% p 0.56% d)
__has 50.00% Al 1 character in a p-pi orbital ( 99.44% p 0.56% d)
__has 50.00% Al 2 character in a p-pi orbital ( 99.44% p 0.56% d)
__made from a s orbital
__made from a s orbital
Up Electrons
__made from a s orbital
__made from 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.
Only the spin up electron orbital energies are given.
17 ----- -2.030
16 ----- -2.066
15 ----- -3.751 (pi)
14 -^--- -3.799 (pi)
13 -^--- -3.860 (sigma)
12 -^-v- -6.976
11 -^-v- -9.339
10 -^-v- -69.33 9 -^-v- -69.34
8 -^-v- -69.45 7 -^-v- -69.45
6 -^-v- -69.62 5 -^-v- -69.62
4 -^-v- -106.6 3 -^-v- -106.6
2 -^-v- -1500. 1 -^-v- -1500.
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.