Quantum scattering calculations of energy transfer and dissociation of HCO in collisions with Ar

Journal Article · Fri Dec 08 04:00:00 EST 1995 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.469981· OSTI ID:135438

Pan, B; 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 report a quantum scattering calculation of energy transfer and collision-induced dissociation of HCO in collisions with Ar. The HCO rotation is treated in the infinite order sudden approximation, and the HCO vibrations are treated by the coupled-channel method. Sixty {ital L}{sup 2} HCO vibrational wave functions are included in the coupled-channel basis, of which 15 correspond to bound HCO states for zero HCO angular momentum, and the remainder represent a discretized continuum, which includes ten resonances. A simple ``sum-of-pairs`` potential is used to describe the Ar--HCO interaction, and the HCO intramolecular potential is the previous Legendre polynomial fit to {ital ab} {ital initio} calculations. Vibrational state-specific and state-to-state cross sections, averaged over the orientation of Ar relative to the CO-bond axis, are calculated over a range of translational energies. Collision-induced dissociation cross sections to form H+CO from all HCO bound states are presented, and decomposed into components corresponding to dissociation via HCO resonances and dissociation via no``nresonance states. The energy transfer from selected initial states is also calculated as a function of initial relative translational energy. {copyright} {ital 1995} {ital American} {ital Institute} {ital of} {ital Physics}.

• DOE Contract Number: FG05-86ER13568
• OSTI ID: 135438
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 22 Vol. 103; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ANGULAR MOMENTUM
ARGON
ATOM-MOLECULE COLLISIONS
BOUND STATE
CARBON MONOXIDE
COUPLED CHANNEL THEORY
CROSS SECTIONS
DISSOCIATION
ENERGY TRANSFER
HYDROGEN COMPOUNDS
LEGENDRE POLYNOMIALS
RESONANCE
ROTATION
SUDDEN APPROXIMATION
VIBRATIONAL STATES
WAVE FUNCTIONS