Isolated resonance decomposition of a multichannel S matrix: A test from the scattering of H+CO=HCO

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

DOI:https://doi.org/10.1063/1.461977· OSTI ID:7207000

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 a full test of the decomposition of a multichannel {bold S} matrix in the case of isolated resonances by analysis of coupled-channel scattering calculations for H+CO( )HCO with zero total angular momentum on a realistic potential energy surface. The decomposition of {bold S} into resonant and a nonresonant matrices K. W. McVoy, in {ital Fundamentals} {ital in} {ital Nuclear} {ital Theory}, edited by A. de-Shalit and C. Villi (International Atomic Energy Agency, Vienna, 1967) and B. Gazdy and J. M. Bowman, Phys. Rev. A {bold 36}, 3083 (1987) developed in the limit of an infinitely narrow isolated resonance is applied to the nine calculated resonances determined in the first 1200 cm{sup {minus}1} of collision energy. These resonances have widths varying from 10{sup {minus}6} to 10{sup 0} cm{sup {minus}1}. Time-reversal, conservation, orthogonality and energy-dependence properties of the resulting decomposed matrices are compared to theoretical expectations. The effect on these comparisons of a six order of magnitude variation in resonance width is examined. The special role of orthogonality properties in setting limits to decay distributions without specific knowledge of resonance location or width is discussed.

• DOE Contract Number: W-31109-ENG-38; FG05-86ER13568
• OSTI ID: 7207000
• 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
CONSERVATION LAWS
COUPLED CHANNEL THEORY
DISTRIBUTION
ELEMENTS
ENERGY
ENERGY DEPENDENCE
HYDROGEN
HYDROGEN COMPOUNDS
INVARIANCE PRINCIPLES
MATRICES
NONMETALS
OXIDES
OXYGEN COMPOUNDS
POTENTIAL ENERGY
RESONANCE
S MATRIX
SCATTERING
T INVARIANCE