PC GAMESS/Firefly-related discussion club



Learn how to ask questions correctly

Unimolecular decomposition - ideas?

Slawomir Janicki
slawomir.janicki@comcast.net

Hi,

I would like to be able to predict all reasonable reaction paths of unimolecular decomposition (like A -> P1 +P2). By "reasonable" I mean accessible at temperatures op to 1000 K.

My initial idea is to follow IRC along all vibrations of the starting molecule. Most vibration probably would not result in a decomposition under these conditions and I would concentrate on those with activation energy under 1000 K. Do you think this is reasonable? Would I miss some paths this way?

Are there any reviews you can recommend on this subject?

Best,
Slawomir

[ Previous ] [ Next ] [ Index ]           Fri Oct 9 '09 5:41pm
[ Reply ] [ Edit ] [ Delete ]           This message read 998 times