Potential energy function for the hydroperoxyl radical
Journal Article
·
· J. Phys. Chem.; (United States)
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.
- Research Organization:
- Wayne State Univ., Detroit, MI
- OSTI ID:
- 6772833
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 91:6
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
54 ENVIRONMENTAL SCIENCES
HYDROPEROXY RADICALS
ELECTRONIC STRUCTURE
POTENTIALS
CHEMICAL REACTION KINETICS
EIGENVALUES
EXPERIMENTAL DATA
GROUND STATES
HAMILTONIANS
VIBRATIONAL STATES
DATA
ENERGY LEVELS
EXCITED STATES
INFORMATION
KINETICS
MATHEMATICAL OPERATORS
NUMERICAL DATA
QUANTUM OPERATORS
RADICALS
REACTION KINETICS
400201* - Chemical & Physicochemical Properties
400500 - Photochemistry
500100 - Environment
Atmospheric- Basic Studies- (-1989)
400800 - Combustion
Pyrolysis
& High-Temperature Chemistry
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
54 ENVIRONMENTAL SCIENCES
HYDROPEROXY RADICALS
ELECTRONIC STRUCTURE
POTENTIALS
CHEMICAL REACTION KINETICS
EIGENVALUES
EXPERIMENTAL DATA
GROUND STATES
HAMILTONIANS
VIBRATIONAL STATES
DATA
ENERGY LEVELS
EXCITED STATES
INFORMATION
KINETICS
MATHEMATICAL OPERATORS
NUMERICAL DATA
QUANTUM OPERATORS
RADICALS
REACTION KINETICS
400201* - Chemical & Physicochemical Properties
400500 - Photochemistry
500100 - Environment
Atmospheric- Basic Studies- (-1989)
400800 - Combustion
Pyrolysis
& High-Temperature Chemistry