Theoretical studies of the reactivity and spectroscopy of H+CO=HCO. I. Stabilization and scattering studies of resonances for J =0 on the Harding ab initio surface

Journal Article · Sat Feb 15 04:00:00 EST 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.461976· OSTI ID:7271873

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

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1. Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439 (United States)
2. Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)

We report stabilization and coupled-channel scattering calculations of isolated resonances for a triatomic molecule HCO using a global, {ital ab} {ital initio} potential energy surface. The lowest nine resonances are identified for total angular momentum {ital J}=0. The two set of calculations agree closely with each other on the resonance locations which are then compared to experimentally determined locations. These resonances show widths varying 10{sup {minus}6} to 10{sup 0} cm{sup {minus}1}. Pictures of resonance wave functions are presented for the proper assignment of quantum numbers of resonance states. A simple technique for locating very narrow resonances in scattering calculations is presented and a worked example shows large savings of computational efforts for scattering calculations. Partial widths and resonance lifetimes are obtained by analysis of the {ital S} matrices. Final state distribution probabilities are presented for resonance and direct scattering and the characteristics of this scattering are discussed.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL
• DOE Contract Number: W-31109-ENG-38; FG05-86ER13568
• OSTI ID: 7271873
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 96:4; 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
ANGULAR MOMENTUM
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CARBONYLS
CHALCOGENIDES
CHEMICAL REACTIONS
COUPLED CHANNEL THEORY
DISTRIBUTION
ELEMENTS
ENERGY
FUNCTIONS
HYDROGEN
HYDROGEN COMPOUNDS
LIFETIME
LINE WIDTHS
MATRICES
NONMETALS
OXIDES
OXYGEN COMPOUNDS
POTENTIAL ENERGY
PROBABILITY
QUANTUM NUMBERS
RESONANCE
S MATRIX
SCATTERING
SPECTROSCOPY
STABILIZATION
WAVE FUNCTIONS