The roaming atom: Straying from the reaction path in formaldehyde decomposition

Science

Volumn 306, Issue 5699, 2004, Pages 1158-1161

  Townsend, D ^a,b   Lahankar, S A ^c   Lee, S K ^a,b,c   Chambreau, S D ^c   Suits, A G ^a,b,c   Zhang, X ^d   Rheinecker, J ^d   Harding, L B ^e   Bowman, J M ^d  

^a STONY BROOK UNIVERSITY   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

^c WAYNE STATE UNIVERSITY   (United States)

^d EMORY UNIVERSITY   (United States)

^e ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING; CARBON MONOXIDE; DECOMPOSITION; DISSOCIATION; HYDROGEN; IMAGING TECHNIQUES; MOLECULAR VIBRATIONS; POTENTIAL ENERGY;

IMAGING MEASUREMENTS; INTRAMOLECULAR HYDROGEN ABSTRACTION MECHANISMS; QUASI-CLASSICAL TRAJECTORY; REACTION PATHS;

FORMALDEHYDE;

COBALT; DEUTERIUM; FORMALDEHYDE;

CHEMISTRY;

ARTICLE; ATOM; CALCULATION; CHEMICAL BINDING; DECOMPOSITION; DISSOCIATION; ELECTRIC POTENTIAL; ELIMINATION REACTION; ENERGY; IMAGING; MEASUREMENT; PRIORITY JOURNAL; VELOCITY; VIBRATION;

EID: 8444221247     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1104386     Document Type: Article

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23. -1. Variation of these bin widths by ± 20% had no significant effect on the plotted distributions.
24. 2 + CO is not exact unity as it should be; however, it is near unity. One difficulty in establishing a more reliable value at these lower energies is that a significant number of trajectories became very long-lived and had to be terminated before dissociation occurred.
25. This work was supported by the director, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy, under contracts DE-AC02-9810886 and DE-FG02-04ER15593 (A.G.S.), DE-FG02-97ER14782 (J.M.B.), and W-31-109-ENG-38 (L.B.H.).