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Excursion, Roaming and Migration of Hydrogen Atom during Dissociation of Formaldehyde
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  • Excursion, Roaming and Migration of Hydrogen Atom during Dissociation of Formaldehyde
  • Excursion, Roaming and Migration of Hydrogen Atom during Dissociation of Formaldehyde
저자명
Kim. Hyung-Rae
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2014년|35권 5호|pp.1285-1293 (9 pages)
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대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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 $H_2$ 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.