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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 5
BKCSDE 35(5)
May 20, 2014 

 
Title
Excursion, Roaming and Migration of Hydrogen Atom during Dissociation of Formaldehyde
Author
Hyung-Rae Kim
Keywords
Excursion, Roaming, Migration, Trajecory
Abstract
Several interesting features in trajectory were observed in the direct dynamics study of formaldehyde dissociation above radical dissociation limit. The hydrogen atom deliberately placed on the radical dissociation path can turn around at some distance from C without completion of dissociation and return to HCO moiety, colliding with it just as in a radical-radical recombination and producing a highly energized molecule. Excursion of a hydrogen atom to a distance of 6-8 bohrs and migration of a hydrogen atom back and forth between C and O are two of the most interesting features exhibited by the energized molecule. A series of excursions is seen to lead to a different kind of dissociation resembling roaming-like dissociation characterized by high vibrational excitation of H2 fragment. It is suggested that excursion occurs due to involvement of two different force field systems that exhibit discontinuity in 6-8 bohrs from HCO moiety. We argue that roaming is a non-zero impact parameter version of the excursion.
Page
1285 - 1293
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