[CHM 331] Optimized vs. Relaxed Scan

[Andrew J. Pounds]

  Some of you have progressed to completing your potential energy scan 
for the peroxide molecule.  It is going to be difficult for you to 
extract the information related to the potential energy surface if you 
do a relaxed scan -- so it's okay with me if you do a rigid scan in this 
case.   In other words, optimize the peroxide molecule and then, with 
the optimized structure, do a rigid scan of the O-O bond length.  You 
can then put this into Excel and fit it to a Morse potential to extract 
the information on the dissociation energy.


-- 
Andrew J. Pounds, Ph.D.  (pounds at theochem.mercer.edu)
Associate Professor of Chemistry and Computer Science
Mercer University,  Macon, GA 31207   (478) 301-5627