Cl Atomic Orbitals

On the left in the table below (you may need to scroll down) is a window with a green dot in it. The green 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]3s²3p⁵ (1s²2s²2p⁶3s²3p⁵). 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.

Advice on interpreting the images | Some recommendations on using the viewer | Information on how the images were generated | Other web sites with nice orbital pictures

If your browser supports Java Applets you will get better performance by using Java.
NB: Safari is very slow and IE behaves unpredictably; use Chrome or FireFox.

Orbital 1:
Surface Type:
Surface Color:
Orbital 2:
Surface Type:
Surface Color:
Orbital 3:
Surface Type:
Surface Color:
Orbital 4:
Surface Type:
Surface Color:

Instructions for using Jmol to display orbitals:

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 holding down the mouse button while moving the cursor over the image.
ZOOM by holding down the shift key while moving the cursor up (decrease magnification) or down (increase magnification) on top of the image.
Other options are available in the control menu accessible by holding 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.

Advice on interpreting the images: 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.

Some recommendations on using the viewer: 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 calculations done using the GAMESS¹ ab initio quantum mechanics package and MacMolPlt 5.6.² These images are generated on the fly by JSmol/Jmol from the GAMESS.log file of a single point energy calculation on a ground state Cl at the 6-311G++(2d,p) level of theory.

Other web sites with nice orbital pictures:
*Mark Winter's Orbitron site 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, 133-138.