Global control of suprathreshold reactivity by quantized transition states

Journal Article · Wed Jan 16 04:00:00 EST 1991 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00002a016· OSTI ID:5220918

Chatfield, D C; Friedman, R S; Truhlar, D G ^[1]; Garrett, B C ^[2]; Schwenke, D W ^[3]

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1. Univ. of Minnesota, Minneapolis (USA)
2. Pacific Northwest Lab., Richland, WA (USA)
3. NASA Ames Research Center, Moffett Field, CA (USA)

The authors present evidence that the accurate quantum mechanical probability of the reaction of H with H{sub 2} is globally controlled by quantized transition states up to very high energies. The quantized transition states produce steplike features in the cumulative reaction probability curves that are analyzed up to energies of 1.6 eV; the analysis clearly associates these steps (or thresholds) with quantized dynamical bottlenecks that control the passage of reactive flux to products. They have assigned bend and stretch quantum numbers to the modes orthogonal to the reaction coordinate for all these transition states on the basis of threshold energies of semiclassical vibrationally adiabatic potential energy curves and vibrationally specific cumulative reaction probability densities.

• OSTI ID: 5220918
• Journal Information: Journal of the American Chemical Society; (United States), Journal Name: Journal of the American Chemical Society; (United States) Vol. 113:2; ISSN 0002-7863; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ANGULAR MOMENTUM
CALCULATION METHODS
CHEMICAL REACTION KINETICS
DATA
ELEMENTS
HYDROGEN
INFORMATION
KINETICS
MECHANICS
NONMETALS
NUMERICAL DATA
QUANTUM MECHANICS
REACTION KINETICS
THEORETICAL DATA