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- W247481061 abstract "A 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." @default.
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- W247481061 date "1994-01-01" @default.
- W247481061 modified "2023-09-23" @default.
- W247481061 title "A New Global Potential Energy Surface for the Hydroperoxyl Radical, HO2: Reaction Coefficients for H + O2 and Vibrational Splittings for H Atom Transfer" @default.
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