the left in the table below (you may need to scroll down) is a window
with a green dot in it.
dot represents the location of a chlorine nucleus (significantly
enlarged so that you can see it). On the right hand side are four
pull-down menus from which you can choose an orbital to display.
The electronic configuration of a ground state
chlorine is [Ne]3s2
This means that the 4s, 3d and 4p orbitals shown are unoccupied;
thus their extent and energy are somewhat different than would be found
for orbitals with electrons in them. The orbitals appear in
the pull-down menus from lowest (at top) to highest (at bottom) energy.
on interpreting the images
| Some recommendations
on using the
on how the images were generated
| Other web sites with nice
on interpreting the images:
generated by a perl script (orbtohtml.pl)
on Wed May 17 16:27:06 2006.
page composed by J.
for using Jmol to display
- Choose which orbitals to display by selecting them in the
orbital popup menus. You can control orbital color and fill mode
by selecting the appropriate options following each orbital menu.
- ROTATE the image by
down the mouse button while moving the cursor over the image.
- ZOOM by holding down the shift key while moving the cursor
(decrease magnification) or down (increase magnification) on top of the
- Other options are available in the control menu accessible
the mouse button down while the cursor is over "Jmol" in the lower
right corner (right click also works on a multibutton mouse).
- For more info about Jmol go to www.jmol.org.
1) Each orbital is
represented by two colors. One color is for where the
wavefunction takes on positive values and one color for negative
values. 2) Each time the color changes you are crossing a node
where electrons in that particular orbital have zero probability of
being found. 3) The surfaces represent the surface in space where
the wavefunction has a particular magnitude. To one side of this
surface the wavefunction has a lesser magnitude and to the other it has
a greater magnitude. Thus the surfaces provide you with an idea
of the shape and extent of the orbitals.
recommendations on using the
1) By default the orbital surfaces are displayed
as solid. When looking at more than one orbital simultaneously it
is usually better to switch to the mesh display so that you can see
through the intersecting surfaces. 2) Zoom in and out.
These orbitals vary greatly in size.
Information on how the
images were generated:
These orbital images are based on
package and MacMolPlt
These orbitals are generated from the GAMESS
file of a single point energy calculation on a ground state Cl at the
level of theory.
Other web sites with nice
*Mark Winter's Orbitron
from Sheffield University in England has very pretty pictures.
*R. Spinney's pages on Hydrogen Atomic
Orbitals have a more complete discussion of atomic orbitals and may be
accessed as a link from Dr. Spinney's
World of Chemistry Site
- M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon,
J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus,
M.Dupuis, J.A.Montgomery J. Comput. Chem., 14, 1347-1363(1993).
- Bode, B. M. and Gordon, M. S. J.
Mol. Graphics Mod., 16, 1998,
Copyright J. Gutow 2006
Last Update: July 18, 2006