Excursion, Roaming and Migration of Hydrogen Atom during Dissociation of Formaldehyde

Bulletin of the Korean chemical society

Hyung-Rae Kim¹ 

关键词: Excursion;    Roaming;    Migration;    Trajecory;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown