[ital L][sup 2] calculations of resonances and final rotational distributions for HCO[r arrow]H+CO

Journal Article · Sat Jan 15 04:00:00 EST 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.466684· OSTI ID:5436863

Wang, D; Bowman, J M ^[1]

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1. Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States)

We present calculations for 40 resonances for nonrotating HCO, using an earlier fit to [ital ab] [ital initio] calculations of the HCO potential. The method used is a completely [ital L][sup 2] approach, augmented by a localized negative imaginary potential which serves as an absorbing boundary in the asymptotic region. The real Hamiltonian is diagonalized in a large basis, using a truncation/recoupling approach, and a subset of the eigenvectors are then used to represent the complex Hamiltonian. This Hamiltonian is diagonalized yielding complex eigenvalues, some of which correspond to resonances. Final rotational distributions of the CO fragment are also calculated for two resonances by a straightforward scattering analysis of the complex [ital L][sup 2] wave functions in the near asymptotic region. Comparisons of the new results are made with previous time-independent and time-dependent calculations, and with experiment, including two sets of very recent, preliminary experiments that have determined resonance widths.

• DOE Contract Number: FG05-86ER13568
• OSTI ID: 5436863
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 100:2; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

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74 ATOMIC AND MOLECULAR PHYSICS
ACYL RADICALS
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
DECOMPOSITION
EIGENVALUES
ENERGY LEVELS
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RADICALS
RESONANCE
ROTATIONAL STATES
TIME DEPENDENCE
YIELDS