Thesis
Reduced dimensionality quantum dynamics of chemical reactions
- Abstract:
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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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Funding
+ "Clarendon Scholarship (3 years)", "EPSRC funded project (<1 year)"
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Funding agency for:
Remmert, S
Bibliographic Details
- Publication date:
- 2011
- Type of award:
- DPhil
- Level of award:
- Doctoral
- Awarding institution:
- Oxford University, UK
Item Description
- Language:
- English
- Keywords:
- Subjects:
- UUID:
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uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a
- Local pid:
- ora:5516
- Deposit date:
- 2011-06-30
Terms of use
- Copyright holder:
- Remmert, S
- Copyright date:
- 2011
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