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Thesis

Reduced dimensionality quantum dynamics of chemical reactions

Abstract:

In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3.

Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or...

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Institution:
University of Oxford
Oxford college:
Magdalen College
Department:
Mathematical,Physical & Life Sciences Division - Chemistry - Physical and Theoretical Chemistry Laboratory

Contributors

Role:
Supervisor
Publication date:
2011
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
Oxford University, UK
URN:
uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a
Local pid:
ora:5516

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