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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
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Oxford college:
Magdalen College
Role:
Author

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Division:
MPLS
Department:
Chemistry
Role:
Supervisor
Publication date:
2011
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
Oxford University, UK

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