On
the left in the table below 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]3s
23p
5 (1s
22s
22p
63s
23p
5).
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.
These orbital images are based on calculations done
using
the
GAMESS1
ab initio quantum mechanics
package and
MacMolPlt
5.6.
2 These orbitals are generated 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.
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.
Other web sites with nice orbital
pictures: Mark Winter's
Orbitron
site from Sheffield University in England has very pretty pictures.
|
Javascript
generated by a perl script (orbtohtml.pl) on Wed May 17 16:27:06 2006.
Original
page composed by J.
Gutow 4/2006. |
Instructions
for using Jmol to display
orbitals:
- Choose which orbitals to display by selecting them 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 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.
|
- 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.
Copyright J. Gutow May 2006