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An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4.

Abstract:

A method for projecting chemical reaction surface coordinates from a Hessian in curvilinear internal coordinates has recently been developed. Here we introduce a modification to this approach which allows for analytical evaluation of the necessary coordinate derivatives, thus reducing the number of ab initio calculations required. We apply this method to the determination of spectator mode frequencies and zero-point energies for the series of hydrogen abstraction reactions X + CH(4) --> XH...

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Publication status:
Published

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Publisher copy:
10.1063/1.3177380

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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:
131
Issue:
4
Pages:
044111
Publication date:
2009-07-01
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
Source identifiers:
34821
Language:
English
Keywords:
Pubs id:
pubs:34821
UUID:
uuid:a91e799c-40b9-428b-b3a4-048cf54fc9a7
Local pid:
pubs:34821
Deposit date:
2012-12-19

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