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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

Authors


Tautermann, CS More by this author
Remmert, SM More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
The Journal of chemical physics
Volume:
131
Issue:
4
Pages:
044111
Publication date:
2009-07-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:a91e799c-40b9-428b-b3a4-048cf54fc9a7
Source identifiers:
34821
Local pid:
pubs:34821

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