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A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3

Abstract:

In this paper we present a model Hamiltonian to treat the dynamics of reactions of the general type X+YCZ3→XY+CZ3, where the CZ3 group has C3v symmetry. The main assumption of the model is that CZ3 maintains its symmetry during the reaction. The Hamiltonian we derive can be used as the starting point for more simplified models. We present here one of these simpler models and use it to study the role of the umbrella vibrational motion in the reaction O(3P)+CH4→OH+CH3. Finally, we compare our r...

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Publication status:
Published

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Publisher copy:
10.1063/1.480749

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
112
Issue:
4
Pages:
1859-1867
Publication date:
2000-01-22
DOI:
ISSN:
0021-9606
URN:
uuid:ac4fbaf7-3c03-4883-a5ca-f14afa7e64be
Source identifiers:
52779
Local pid:
pubs:52779
Language:
English

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