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A New Global Potential Energy Surface for the Hydroperoxyl Radical, HO2: Reaction Coefficients for H + O2 and Vibrational Splittings for H Atom TransferA new analytic global potential energy surface describing the hydroperoxyl radical system H((sup 2)S) + O2(X (sup 3)Sigma((sup -)(sub g))) (reversible reaction) HO2 ((X-tilde) (sup 2)A'') (reversible reaction) O((sup 3)P) + O H (X (sup 2)Pi) has been fitted using the ab initio complete active space SCF (self-consistent-field)/externally contracted configuration interaction (CASSCF/CCI) energy calculations of Walch and Duchovic. Results of quasiclassical trajectory studies to determine the rate coefficients of the forward and reverse reactions at combustion temperatures will be presented. In addition, vibrational energy levels were calculated using the quantum DVR-DGB (discrete variable representation-distributed Gaussian basis) method and the splitting due to H atom migration is investigated. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.
Document ID
20020014646
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Dateo, Christopher E.
(Thermoscience Inst. Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1994
Subject Category
Atomic And Molecular Physics
Meeting Information
Meeting: 1994 Gordon Conference on Atomic and Molecular Interactions
Location: New London, NH
Country: United States
Start Date: July 3, 1994
End Date: July 8, 1994
Sponsors: Gordon Research Conferences, Inc.
Funding Number(s)
CONTRACT_GRANT: NCC2-737
CONTRACT_GRANT: NAS2-14031
PROJECT: RTOP 537-02-20
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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