select the option to print Orbitals & Energies in your output
and click on OK.
Bromide has 36 electrons, so you will need
to set up 18 orbitals. Set up the surfaces menu to calculate the
HOMO, HOMO-1, etc., through HOMO-17 using the high resolution mode for
best results(Note:Higher resolution surfaces will increase the calculation
time significantly). Submit the calculation after providing a name for
Look at the output file created by this
job. The orbital energies and degeneracies correspond nicely to what you
should expect for s, p, and d orbitals. For example, there are five degenerate
3d atomic orbitals.
Now, visualize each of the orbitals
in turn. What do you see about the size and shape of the orbitals? Compare
the 3s, 2s, and 1s orbitals. Remember that red and blue are arbitrary
colors to represent the orbital phase, which can be altered by opening
the display properties window, clicking on the surface being displayed,
and then clicking the swap phase button. If you look carefully
at the 3p orbital (a mesh view is good for this) you will see that the
nodal properties expected for this orbital. The radial distribution has
a node at the nucleus and another farther away.
Perform similar calculations for fluoride
and chloride at the same level of theory. What trends are apparent in
the orbital energies?