Theoretical stabilization and scattering studies of resonances in the addition reaction H+CO = HCO

Journal Article · Fri Mar 15 04:00:00 EST 1991 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.460652· OSTI ID:5733295

Gazdy, B; Bowman, J M ^[1]; Cho, S; Wagner, A F ^[2]

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1. Emory University, Atlanta, GA (USA). Department of Chemistry
2. Argonne National Laboratory, Argonne, IL (USA). Chemistry Division

We report the first coordinated stabilization and coupled channel scattering calculations of resonances for a realistic, triatomic molecule, HCO, using a global, {ital ab} {ital initio} potential-energy surface. The two set of calculations are in excellent agreement with each other for the nine resonance energies reported.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 5733295
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 94:6; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ACYL RADICALS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTION YIELD
CHEMICAL REACTIONS
COLLISIONS
COUPLED CHANNEL THEORY
ELEMENTS
FORMYL RADICALS
HYDROGEN
MOLECULE COLLISIONS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
RADICALS
YIELDS