Journal article
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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Bibliographic Details
- Journal:
- Journal of chemical physics
- Volume:
- 130
- Issue:
- 2
- Pages:
- 024106
- Publication date:
- 2009-01-01
- DOI:
- EISSN:
-
1089-7690
- ISSN:
-
0021-9606
- Source identifiers:
-
34560
Item Description
- Language:
- English
- Keywords:
- Pubs id:
-
pubs:34560
- UUID:
-
uuid:4532c728-1aea-47a6-898b-d90045457433
- Local pid:
- pubs:34560
- Deposit date:
- 2012-12-19
Terms of use
- Copyright date:
- 2009
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