MD calculation of a photochemical reaction

Jörg Saßmannshausen jorg.sassm... at
Thu Aug 19 12:37:06 UTC 2010

Dear all,

less of a specific cp2k problem, more on the general side.

I want to see how long two  rotamers which are photochemically generated are 
stable in the gas phase (solution phase might be a later problem) before they 
react further or interconvert.
 So my idea was: I first optimise the structure of the whole compound, i.e. 
the precursor molecule. I then simply cut the two bond so I generate the 
photochemically generated molecule. We know it is a closed shell one, so I 
don't have to worry about the spin states here. I then simply take that so 
generated molecule as the input of a MD calculation.

Does that make sense or do I waste my time here because I fundamentally do 
something wrong? 
What I am looking for is: during the lifetime of one molecule, does it rotate 
to form the other rotamer or is that event unlikely to happen?

Maybe somebody got a few minutes to comment on this approach.

All the best from a sunny Glasgow!


Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
G1 1XL

email: jorg.sassm... at

Please avoid sending me Word or PowerPoint attachments.

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