Palma, J; Clary, DC; (2000) A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3. The Journal of Chemical Physics , 112 (4) 1859 - 1867.
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In this paper we present a model Hamiltonian to treat the dynamics of reactions of the general type X + YCZ(3)--> XY + CZ(3), where the CZ(3) group has C-3 upsilon symmetry. The main assumption of the model is that CZ(3) 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(P-3) + CH4--> OH + CH3. Finally, we compare our results with previous theoretical and experimental results. (C) 2000 American Institute of Physics. [S0021-9606(00)00503-1]
|Title:||A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3|
|Additional information:||Journal Article JAN 22 274QF Palma J Univ London Univ Coll, Dept Chem, 20 Gordon St, London WC1H 0AJ, England J CHEM PHYS|
|Keywords:||4-ATOM REACTIONS, 6 DIMENSIONS, As, ATOMIC OXYGEN, DIMENSIONAL QUANTUM, dynamic, DYNAMICS, experimental, H+H2O->H-2+OH REACTION, H-2+OH REACTION, model, MODELS, Motion, PHYS, Physics, RATE-CONSTANT, REACTION PROBABILITIES, SCATTERING CALCULATIONS, SYMMETRY, theoretical|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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