A potential energy function for the hydroperoxyl radical

A switching function formalism is used to derive an analytic potential energy surface for the O + OH in equilibrium HO/sub 2/ in equilibrium H + O/sub 2/ reactive system. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Trajectory calculations for...

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Veröffentlicht in:	J. Phys. Chem.; (United States) 1987-03, Vol.91 (6), p.1596-1602
Hauptverfasser:	Lemon, William J, Hase, William L
Format:	Artikel
Sprache:	eng
Schlagworte:	400500 > Photochemistry 400800 > Combustion, Pyrolysis, & High-Temperature Chemistry 500100 > Environment, Atmospheric-- Basic Studies-- (-1989) Atomic and molecular collision processes and interactions Atomic and molecular physics CHEMICAL REACTION KINETICS DATA EIGENVALUES ELECTRONIC STRUCTURE ENERGY LEVELS ENVIRONMENTAL SCIENCES Exact sciences and technology EXCITED STATES EXPERIMENTAL DATA GROUND STATES HAMILTONIANS HYDROPEROXY RADICALS INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions KINETICS MATHEMATICAL OPERATORS NUMERICAL DATA Physics POTENTIALS QUANTUM OPERATORS RADICALS REACTION KINETICS 400201 > Chemical & Physicochemical Properties VIBRATIONAL STATES
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Beschreibung
Zusammenfassung:	A switching function formalism is used to derive an analytic potential energy surface for the O + OH in equilibrium HO/sub 2/ in equilibrium H + O/sub 2/ reactive system. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Trajectory calculations for highly excited HO/sub 2/ are performed on this surface. From these trajectories quasi-periodic eigentrajectories are found for vibrational levels near the HO/sub 2/ dissociation threshold with small amounts of quanta in the OH stretch mode and large amounts of quanta in the OO stretch mode.
ISSN:	0022-3654 1541-5740
DOI:	10.1021/j100290a061