I had a little time in the airport Monday and thought I would spend it
constructively.
If you are interested in being able to visualize linear combinations of
molecular orbitals, take a look at
http://chemapps.stolaf.edu/jmol/docs/examples-12/motest/
This simple page scans a file for MOs, jumping to the frame that contains
them, and creates two drop-down lists listing all the orbitals.
Moving the slider (and releasing the mouse) should display a linear
combination of the two selected MOs. It uses the signed applet, so you can
load any file you want.
The new command syntax is:
MO [c1 n1, c2 n2, c3 n3,....]
For example:
MO [0.5 20, 0.5 21]
The coefficients are automatically normalized, so
MO [1 20 1 21]
is the same as
MO [0.5 20 0.5 21]
I'd be interested in knowing if any of the orbital viewing programs out
there allow such combination.
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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