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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

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & 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
Source identifiers:
52779
Language:
English
Pubs id:
pubs:52779
UUID:
uuid:ac4fbaf7-3c03-4883-a5ca-f14afa7e64be
Local pid:
pubs:52779
Deposit date:
2013-11-17

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