Quantum/classical time-dependent self-consistent field treatment of Ar+HCO inelastic and dissociative scattering

Journal Article · Mon Mar 01 04:00:00 EST 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478291· OSTI ID:321480

Whittier, G S; Light, J C ^[1]

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1. Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

A quantum/classical time-dependent self-consistent field (Q/C TDSCF) approach is used to simulate the dynamics of collisions of Ar with HCO. We present state-to-state cross sections and thermal rate constants for vibrational transitions. Using this model together with assumptions about the rotational energy transfer and a master equation treatment of the kinetics, the low-pressure thermal rate of collision-induced dissociation (CID) was calculated over the 300{endash}4000 K temperature range. A comparison with experiment shows good agreement at high temperatures and poor agreement at low temperatures. The high temperature results were sufficient to obtain an Arrhenius expression for the rate that agrees with all experimental results of which we are aware. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 321480
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
ARGON
ATOM-MOLECULE COLLISIONS
COMBUSTION KINETICS
DISSOCIATION
ENERGY TRANSFER
FORMYL RADICALS
INELASTIC SCATTERING
ORGANIC COMPOUNDS
RADICALS
REACTION KINETICS
ROTATIONAL STATES
TEMPERATURE RANGE 0273-0400 K
VIBRATIONAL STATES