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Reactive scattering of highly vibrationally excited oxygen molecules: Ozone formation?

Abstract:

A new ab initio potential energy surface based on an internally contracted multireference configuration-interaction wave function is constructed for the O2(X 3Σ-g,ν)+O2(X 3Σ-g,ν=0) →O3(X 1A1)+O(3P) reaction with ν>20. The vibrational state-to-state reaction probabilities are calculated with a time independent reactive scattering method. The state selected reactive rate constants calculated with 2D reduced dimensionality theory are very small, suggesting that the reaction of ozone formation...

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Publication status:
Published

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Publisher copy:
10.1063/1.475751

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
108
Issue:
9
Pages:
3566-3573
Publication date:
1998-03-01
DOI:
ISSN:
0021-9606
URN:
uuid:8306de64-dbfe-4f08-ab39-1f76d5c129b8
Source identifiers:
52798
Local pid:
pubs:52798
Language:
English

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