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Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3).

Abstract:

We consider the general problem of vibrational analysis at nonglobally optimized points on a reduced dimensional reaction surface. We discuss the importance of the use of curvilinear internal coordinates to describe molecular motion and derive a curvilinear projection operator to remove the contribution of nonzero gradients from the Hessian matrix. Our projection scheme is tested in the context of a two-dimensional quantum scattering calculation for the reaction H + CH(4) --> H(2) + CH(3) ...

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Publication status:
Published

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Publisher copy:
10.1063/1.3052076

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
The Journal of chemical physics
Volume:
130
Issue:
2
Pages:
024106
Publication date:
2009-01-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:4532c728-1aea-47a6-898b-d90045457433
Source identifiers:
34560
Local pid:
pubs:34560

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